[4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-4-methyl-3-oxohexan-2-yl] 2-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2-methylpropanoate

C29H48O9 — CID 123732249

IUPAC[4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-4-methyl-3-oxohexan-2-yl] 2-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2-methylpropanoate
SMILESC=C(C)C(=O)C(C)(C)OCCOC(C)(C)C(=O)OC(C)C(=O)C(C)(CC)OCCOC(C)(C)C(=O)C(=C)C
InChIInChI=1S/C29H48O9/c1-14-29(13,37-18-17-35-27(9,10)23(31)20(4)5)24(32)21(6)38-25(33)28(11,12)36-16-15-34-26(7,8)22(30)19(2)3/h21H,2,4,14-18H2,1,3,5-13H3
InChIKeyWIZHNWYEBGXFQT-UHFFFAOYSA-N
MW540.69 g/mol
LogP4.35
Rot. Bonds19

About [4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-4-methyl-3-oxohexan-2-yl] 2-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2-methylpropanoate

[4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-4-methyl-3-oxohexan-2-yl] 2-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2-methylpropanoate (PubChem CID 123732249) has the molecular formula C29H48O9 and a molecular weight of 540.69 g/mol. Its IUPAC name is [4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-4-methyl-3-oxohexan-2-yl] 2-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2-methylpropanoate.

Molecular Properties

Compound Name[4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-4-methyl-3-oxohexan-2-yl] 2-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2-methylpropanoate
PubChem CID123732249
Molecular FormulaC29H48O9
Molecular Weight540.69 g/mol
Exact Mass540.33
IUPAC Name[4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-4-methyl-3-oxohexan-2-yl] 2-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2-methylpropanoate
SMILESC=C(C)C(=O)C(C)(C)OCCOC(C)(C)C(=O)OC(C)C(=O)C(C)(CC)OCCOC(C)(C)C(=O)C(=C)C
InChIInChI=1S/C29H48O9/c1-14-29(13,37-18-17-35-27(9,10)23(31)20(4)5)24(32)21(6)38-25(33)28(11,12)36-16-15-34-26(7,8)22(30)19(2)3/h21H,2,4,14-18H2,1,3,5-13H3
InChIKeyWIZHNWYEBGXFQT-UHFFFAOYSA-N
XLogP4.35
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.69
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-Dimethyl-3-oxopent-4-en-2-yl)oxypropyl 2-methylpropanoate
CID 88581332
[1-(3,5-Dimethyl-4-oxohex-5-en-3-yl)oxy-2,3-dimethylpentan-3-yl] 2-methylprop-2-enoate
CID 89040365
[4-(3,5-Dimethyl-4-oxohex-5-en-3-yl)oxy-2-methylbutan-2-yl] 2-methylprop-2-enoate
CID 89046807
4-Ethyl-4-(3-ethyl-3-methoxypentoxy)-2-methylhex-1-en-3-one
CID 89071318
2-(3,5-Dimethyl-4-oxohex-5-en-3-yl)oxyethyl 2-methylprop-2-enoate
CID 89092603
2-[5-(2-Butan-2-yloxypropanoyloxy)-3-methyl-4-oxohexan-3-yl]oxyethyl 2-methylprop-2-enoate
CID 91597173
[4-(2-Hydroxyethoxy)-4-methyl-3-oxopentan-2-yl] 2-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2-methylpropanoate
CID 117957789
[4-[2-(2,4-Dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-4-methyl-3-oxopentan-2-yl] 2-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2-methylpropanoate
CID 117959202
[4-[2-(2,4-Dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-4-methyl-3-oxopentan-2-yl] 2-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2-methylbutanoate
CID 117973552
[4-[2-(2,4-Dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-4-methyl-3-oxopentan-2-yl] 2-(2-hydroxyethoxy)-2-methylpropanoate
CID 117974966
[5-(3-Ethyl-5-methyl-4-oxohex-5-en-3-yl)oxy-3-methylhexan-3-yl] 2-methylprop-2-enoate
CID 123215443
2-[2-(3,5-Dimethyl-4-oxohex-5-en-3-yl)oxyethoxy]-4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2,4-dimethylhexan-3-one
CID 123518120

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-4-methyl-3-oxohexan-2-yl] 2-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2-methylpropanoate?
The IUPAC name of [4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-4-methyl-3-oxohexan-2-yl] 2-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2-methylpropanoate (CID 123732249) is [4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-4-methyl-3-oxohexan-2-yl] 2-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2-methylpropanoate.
What is the SMILES notation for [4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-4-methyl-3-oxohexan-2-yl] 2-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2-methylpropanoate?
The canonical SMILES for [4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-4-methyl-3-oxohexan-2-yl] 2-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2-methylpropanoate is C=C(C)C(=O)C(C)(C)OCCOC(C)(C)C(=O)OC(C)C(=O)C(C)(CC)OCCOC(C)(C)C(=O)C(=C)C.
What is the InChIKey of [4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-4-methyl-3-oxohexan-2-yl] 2-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2-methylpropanoate?
The InChIKey is WIZHNWYEBGXFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O9/c1-14-29(13,37-18-17-35-27(9,10)23(31)20(4)5)24(32)21(6)38-25(33)28(11,12)36-16-15-34-26(7,8)22(30)19(2)3/h21H,2,4,14-18H2,1,3,5-13H3.
What are the key properties of [4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-4-methyl-3-oxohexan-2-yl] 2-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2-methylpropanoate?
[4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-4-methyl-3-oxohexan-2-yl] 2-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2-methylpropanoate has a molecular weight of 540.69 g/mol, XLogP of 4.35, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-4-methyl-3-oxohexan-2-yl] 2-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2-methylpropanoate is sourced from PubChem (CID 123732249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).