but-3-en-2-one;bis([3-[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2,2-bis[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate);pent-4-en-2-one

C171H294O50 — CID 161284271

IUPACbut-3-en-2-one;bis([3-[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2,2-bis[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate);pent-4-en-2-one
SMILESC=CC(C)=O.C=CCC(C)=O.CCC(C)(CC)C(=O)OCC(C)(COC(=O)C(C)(CC)CC)C(=O)OCC(COC(=O)C(C)(COC(=O)C(C)(CC)CC)COC(=O)C(C)(CC)CC)(COC(=O)C(C)(COC(=O)C(C)(CC)CC)COC(=O)C(C)(CC)CC)COC(=O)C(C)(COC(=O)C(C)(CC)CC)COC(=O)C(C)(CC)CC.CCC(C)(CC)C(=O)OCC(C)(COC(=O)C(C)(CC)CC)C(=O)OCC(COC(=O)C(C)(COC(=O)C(C)(CC)CC)COC(=O)C(C)(CC)CC)(COC(=O)C(C)(COC(=O)C(C)(CC)CC)COC(=O)C(C)(CC)CC)COC(=O)C(C)(COC(=O)C(C)(CC)CC)COC(=O)C(C)(CC)CC
InChIInChI=1S/2C81H140O24.C5H8O.C4H6O/c2*1-29-69(17,30-2)57(82)94-45-77(25,46-95-58(83)70(18,31-3)32-4)65(90)102-53-81(54-103-66(91)78(26,47-96-59(84)71(19,33-5)34-6)48-97-60(85)72(20,35-7)36-8,55-104-67(92)79(27,49-98-61(86)73(21,37-9)38-10)50-99-62(87)74(22,39-11)40-12)56-105-68(93)80(28,51-100-63(88)75(23,41-13)42-14)52-101-64(89)76(24,43-15)44-16;1-3-4-5(2)6;1-3-4(2)5/h2*29-56H2,1-28H3;3H,1,4H2,2H3;3H,1H2,2H3
InChIKeyVFMTYLSHYSSOHF-UHFFFAOYSA-N
MW3150.18 g/mol
LogP32.17
Rot. Bonds107

About but-3-en-2-one;bis([3-[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2,2-bis[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate);pent-4-en-2-one

but-3-en-2-one;bis([3-[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2,2-bis[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate);pent-4-en-2-one (PubChem CID 161284271) has the molecular formula C171H294O50 and a molecular weight of 3150.18 g/mol. Its IUPAC name is but-3-en-2-one;bis([3-[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2,2-bis[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate);pent-4-en-2-one.

Molecular Properties

Compound Namebut-3-en-2-one;bis([3-[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2,2-bis[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate);pent-4-en-2-one
PubChem CID161284271
Molecular FormulaC171H294O50
Molecular Weight3150.18 g/mol
Exact Mass3148.05
IUPAC Namebut-3-en-2-one;bis([3-[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2,2-bis[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate);pent-4-en-2-one
SMILESC=CC(C)=O.C=CCC(C)=O.CCC(C)(CC)C(=O)OCC(C)(COC(=O)C(C)(CC)CC)C(=O)OCC(COC(=O)C(C)(COC(=O)C(C)(CC)CC)COC(=O)C(C)(CC)CC)(COC(=O)C(C)(COC(=O)C(C)(CC)CC)COC(=O)C(C)(CC)CC)COC(=O)C(C)(COC(=O)C(C)(CC)CC)COC(=O)C(C)(CC)CC.CCC(C)(CC)C(=O)OCC(C)(COC(=O)C(C)(CC)CC)C(=O)OCC(COC(=O)C(C)(COC(=O)C(C)(CC)CC)COC(=O)C(C)(CC)CC)(COC(=O)C(C)(COC(=O)C(C)(CC)CC)COC(=O)C(C)(CC)CC)COC(=O)C(C)(COC(=O)C(C)(CC)CC)COC(=O)C(C)(CC)CC
InChIInChI=1S/2C81H140O24.C5H8O.C4H6O/c2*1-29-69(17,30-2)57(82)94-45-77(25,46-95-58(83)70(18,31-3)32-4)65(90)102-53-81(54-103-66(91)78(26,47-96-59(84)71(19,33-5)34-6)48-97-60(85)72(20,35-7)36-8,55-104-67(92)79(27,49-98-61(86)73(21,37-9)38-10)50-99-62(87)74(22,39-11)40-12)56-105-68(93)80(28,51-100-63(88)75(23,41-13)42-14)52-101-64(89)76(24,43-15)44-16;1-3-4-5(2)6;1-3-4(2)5/h2*29-56H2,1-28H3;3H,1,4H2,2H3;3H,1H2,2H3
InChIKeyVFMTYLSHYSSOHF-UHFFFAOYSA-N
XLogP32.17
TPSA665.34 Ų
H-Bond Donors
H-Bond Acceptors50
Rotatable Bonds107
Heavy Atoms221
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003150.18
LogP ≤ 532.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze but-3-en-2-one;bis([3-[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2,2-bis[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate);pent-4-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diethyl 2-ethyl-2-prop-2-enoylpropanedioate
CID 91173426
But-3-en-2-one;[3-[3-[3-[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2,2-bis[[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate;3-methylbut-3-en-2-one;pent-4-en-2-one
CID 158902459
Ethyl 3-[2,2-bis[(3-ethoxy-3-oxopropoxy)methyl]-4-oxohex-5-enoxy]propanoate
CID 160580495
Diethyl 2-acetyl-2-prop-2-enylpropanedioate
CID 131844674

Frequently Asked Questions

What is the IUPAC name of but-3-en-2-one;bis([3-[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2,2-bis[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate);pent-4-en-2-one?
The IUPAC name of but-3-en-2-one;bis([3-[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2,2-bis[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate);pent-4-en-2-one (CID 161284271) is but-3-en-2-one;bis([3-[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2,2-bis[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate);pent-4-en-2-one.
What is the SMILES notation for but-3-en-2-one;bis([3-[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2,2-bis[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate);pent-4-en-2-one?
The canonical SMILES for but-3-en-2-one;bis([3-[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2,2-bis[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate);pent-4-en-2-one is C=CC(C)=O.C=CCC(C)=O.CCC(C)(CC)C(=O)OCC(C)(COC(=O)C(C)(CC)CC)C(=O)OCC(COC(=O)C(C)(COC(=O)C(C)(CC)CC)COC(=O)C(C)(CC)CC)(COC(=O)C(C)(COC(=O)C(C)(CC)CC)COC(=O)C(C)(CC)CC)COC(=O)C(C)(COC(=O)C(C)(CC)CC)COC(=O)C(C)(CC)CC.CCC(C)(CC)C(=O)OCC(C)(COC(=O)C(C)(CC)CC)C(=O)OCC(COC(=O)C(C)(COC(=O)C(C)(CC)CC)COC(=O)C(C)(CC)CC)(COC(=O)C(C)(COC(=O)C(C)(CC)CC)COC(=O)C(C)(CC)CC)COC(=O)C(C)(COC(=O)C(C)(CC)CC)COC(=O)C(C)(CC)CC.
What is the InChIKey of but-3-en-2-one;bis([3-[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2,2-bis[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate);pent-4-en-2-one?
The InChIKey is VFMTYLSHYSSOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C81H140O24.C5H8O.C4H6O/c2*1-29-69(17,30-2)57(82)94-45-77(25,46-95-58(83)70(18,31-3)32-4)65(90)102-53-81(54-103-66(91)78(26,47-96-59(84)71(19,33-5)34-6)48-97-60(85)72(20,35-7)36-8,55-104-67(92)79(27,49-98-61(86)73(21,37-9)38-10)50-99-62(87)74(22,39-11)40-12)56-105-68(93)80(28,51-100-63(88)75(23,41-13)42-14)52-101-64(89)76(24,43-15)44-16;1-3-4-5(2)6;1-3-4(2)5/h2*29-56H2,1-28H3;3H,1,4H2,2H3;3H,1H2,2H3.
What are the key properties of but-3-en-2-one;bis([3-[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2,2-bis[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate);pent-4-en-2-one?
but-3-en-2-one;bis([3-[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2,2-bis[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate);pent-4-en-2-one has a molecular weight of 3150.18 g/mol, XLogP of 32.17, 107 rotatable bonds, 0 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-en-2-one;bis([3-[3-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxy-2,2-bis[[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate);pent-4-en-2-one is sourced from PubChem (CID 161284271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).