bis(2-methylpropyl) 2-[(E)-12-oxotridec-4-enyl]butanedioate;bis(2-methylpropan-1-ol);(E)-3-[2-(2-methylpropoxy)-2-oxoethyl]-13-oxotetradec-5-enoic acid;bis(3-[(E)-10-oxoundec-2-enyl]oxolane-2,5-dione)

C83H142O20 — CID 157068382

IUPACbis(2-methylpropyl) 2-[(E)-12-oxotridec-4-enyl]butanedioate;bis(2-methylpropan-1-ol);(E)-3-[2-(2-methylpropoxy)-2-oxoethyl]-13-oxotetradec-5-enoic acid;bis(3-[(E)-10-oxoundec-2-enyl]oxolane-2,5-dione)
SMILESCC(=O)CCCCCC/C=C/CC(CC(=O)O)CC(=O)OCC(C)C.CC(=O)CCCCCC/C=C/CC1CC(=O)OC1=O.CC(=O)CCCCCC/C=C/CC1CC(=O)OC1=O.CC(=O)CCCCCC/C=C/CCCC(CC(=O)OCC(C)C)C(=O)OCC(C)C.CC(C)CO.CC(C)CO
InChIInChI=1S/C25H44O5.C20H34O5.2C15H22O4.2C4H10O/c1-20(2)18-29-24(27)17-23(25(28)30-19-21(3)4)16-14-12-10-8-6-7-9-11-13-15-22(5)26;1-16(2)15-25-20(24)14-18(13-19(22)23)12-10-8-6-4-5-7-9-11-17(3)21;2*1-12(16)9-7-5-3-2-4-6-8-10-13-11-14(17)19-15(13)18;2*1-4(2)3-5/h8,10,20-21,23H,6-7,9,11-19H2,1-5H3;8,10,16,18H,4-7,9,11-15H2,1-3H3,(H,22,23);2*6,8,13H,2-5,7,9-11H2,1H3;2*4-5H,3H2,1-2H3/b2*10-8+;2*8-6+;;
InChIKeyACDIEFWNFFDAPA-KHCVJFBLSA-N
MW1460.03 g/mol
LogP17.76
Rot. Bonds53

About bis(2-methylpropyl) 2-[(E)-12-oxotridec-4-enyl]butanedioate;bis(2-methylpropan-1-ol);(E)-3-[2-(2-methylpropoxy)-2-oxoethyl]-13-oxotetradec-5-enoic acid;bis(3-[(E)-10-oxoundec-2-enyl]oxolane-2,5-dione)

bis(2-methylpropyl) 2-[(E)-12-oxotridec-4-enyl]butanedioate;bis(2-methylpropan-1-ol);(E)-3-[2-(2-methylpropoxy)-2-oxoethyl]-13-oxotetradec-5-enoic acid;bis(3-[(E)-10-oxoundec-2-enyl]oxolane-2,5-dione) (PubChem CID 157068382) has the molecular formula C83H142O20 and a molecular weight of 1460.03 g/mol. Its IUPAC name is bis(2-methylpropyl) 2-[(E)-12-oxotridec-4-enyl]butanedioate;bis(2-methylpropan-1-ol);(E)-3-[2-(2-methylpropoxy)-2-oxoethyl]-13-oxotetradec-5-enoic acid;bis(3-[(E)-10-oxoundec-2-enyl]oxolane-2,5-dione).

Molecular Properties

Compound Namebis(2-methylpropyl) 2-[(E)-12-oxotridec-4-enyl]butanedioate;bis(2-methylpropan-1-ol);(E)-3-[2-(2-methylpropoxy)-2-oxoethyl]-13-oxotetradec-5-enoic acid;bis(3-[(E)-10-oxoundec-2-enyl]oxolane-2,5-dione)
PubChem CID157068382
Molecular FormulaC83H142O20
Molecular Weight1460.03 g/mol
Exact Mass1459.01
IUPAC Namebis(2-methylpropyl) 2-[(E)-12-oxotridec-4-enyl]butanedioate;bis(2-methylpropan-1-ol);(E)-3-[2-(2-methylpropoxy)-2-oxoethyl]-13-oxotetradec-5-enoic acid;bis(3-[(E)-10-oxoundec-2-enyl]oxolane-2,5-dione)
SMILESCC(=O)CCCCCC/C=C/CC(CC(=O)O)CC(=O)OCC(C)C.CC(=O)CCCCCC/C=C/CC1CC(=O)OC1=O.CC(=O)CCCCCC/C=C/CC1CC(=O)OC1=O.CC(=O)CCCCCC/C=C/CCCC(CC(=O)OCC(C)C)C(=O)OCC(C)C.CC(C)CO.CC(C)CO
InChIInChI=1S/C25H44O5.C20H34O5.2C15H22O4.2C4H10O/c1-20(2)18-29-24(27)17-23(25(28)30-19-21(3)4)16-14-12-10-8-6-7-9-11-13-15-22(5)26;1-16(2)15-25-20(24)14-18(13-19(22)23)12-10-8-6-4-5-7-9-11-17(3)21;2*1-12(16)9-7-5-3-2-4-6-8-10-13-11-14(17)19-15(13)18;2*1-4(2)3-5/h8,10,20-21,23H,6-7,9,11-19H2,1-5H3;8,10,16,18H,4-7,9,11-15H2,1-3H3,(H,22,23);2*6,8,13H,2-5,7,9-11H2,1H3;2*4-5H,3H2,1-2H3/b2*10-8+;2*8-6+;;
InChIKeyACDIEFWNFFDAPA-KHCVJFBLSA-N
XLogP17.76
TPSA311.68 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds53
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001460.03
LogP ≤ 517.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze bis(2-methylpropyl) 2-[(E)-12-oxotridec-4-enyl]butanedioate;bis(2-methylpropan-1-ol);(E)-3-[2-(2-methylpropoxy)-2-oxoethyl]-13-oxotetradec-5-enoic acid;bis(3-[(E)-10-oxoundec-2-enyl]oxolane-2,5-dione) with MolForge

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Related Compounds

3-(10-oxoundec-2-enyl)oxolane-2,5-dione
CID 123535147
2-ethylhexyl 3-ethyl-13-oxotetradec-5-enoate
CID 123638346
(E)-3-(2-hydroxypropoxycarbonyl)undec-9-enoic acid
CID 101278456
2-methylpropyl (E)-octadec-10-enoate
CID 21291237
3-methylbutyl (E)-11-acetyl-13-oxotetradec-8-enoate
CID 89116697
[(2S)-2,3-dihydroxypropyl] 20-methylhenicos-5-enoate
CID 162918258
2,3-dihydroxypropyl 4-oxo-3-[(Z)-pentadec-6-enyl]tricosanoate
CID 89401156
[(2S)-3-hydroxy-2-[(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoyl]oxypropyl] 12-methyltridecanoate
CID 157006832
[(2S)-3-hydroxy-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 20-methylhenicosanoate
CID 157008509
2,3-dihydroxypropyl (Z)-octadec-9-enoate;propanoic acid
CID 175263022
2,3-dihydroxypropyl (Z)-octadec-9-enoate;octanoic acid
CID 174110095
2,3-dihydroxypropyl (Z)-octadec-9-enoate;(9Z,12Z)-octadeca-9,12-dienoic acid
CID 87873638

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 2-[(E)-12-oxotridec-4-enyl]butanedioate;bis(2-methylpropan-1-ol);(E)-3-[2-(2-methylpropoxy)-2-oxoethyl]-13-oxotetradec-5-enoic acid;bis(3-[(E)-10-oxoundec-2-enyl]oxolane-2,5-dione)?
The IUPAC name of bis(2-methylpropyl) 2-[(E)-12-oxotridec-4-enyl]butanedioate;bis(2-methylpropan-1-ol);(E)-3-[2-(2-methylpropoxy)-2-oxoethyl]-13-oxotetradec-5-enoic acid;bis(3-[(E)-10-oxoundec-2-enyl]oxolane-2,5-dione) (CID 157068382) is bis(2-methylpropyl) 2-[(E)-12-oxotridec-4-enyl]butanedioate;bis(2-methylpropan-1-ol);(E)-3-[2-(2-methylpropoxy)-2-oxoethyl]-13-oxotetradec-5-enoic acid;bis(3-[(E)-10-oxoundec-2-enyl]oxolane-2,5-dione).
What is the SMILES notation for bis(2-methylpropyl) 2-[(E)-12-oxotridec-4-enyl]butanedioate;bis(2-methylpropan-1-ol);(E)-3-[2-(2-methylpropoxy)-2-oxoethyl]-13-oxotetradec-5-enoic acid;bis(3-[(E)-10-oxoundec-2-enyl]oxolane-2,5-dione)?
The canonical SMILES for bis(2-methylpropyl) 2-[(E)-12-oxotridec-4-enyl]butanedioate;bis(2-methylpropan-1-ol);(E)-3-[2-(2-methylpropoxy)-2-oxoethyl]-13-oxotetradec-5-enoic acid;bis(3-[(E)-10-oxoundec-2-enyl]oxolane-2,5-dione) is CC(=O)CCCCCC/C=C/CC(CC(=O)O)CC(=O)OCC(C)C.CC(=O)CCCCCC/C=C/CC1CC(=O)OC1=O.CC(=O)CCCCCC/C=C/CC1CC(=O)OC1=O.CC(=O)CCCCCC/C=C/CCCC(CC(=O)OCC(C)C)C(=O)OCC(C)C.CC(C)CO.CC(C)CO.
What is the InChIKey of bis(2-methylpropyl) 2-[(E)-12-oxotridec-4-enyl]butanedioate;bis(2-methylpropan-1-ol);(E)-3-[2-(2-methylpropoxy)-2-oxoethyl]-13-oxotetradec-5-enoic acid;bis(3-[(E)-10-oxoundec-2-enyl]oxolane-2,5-dione)?
The InChIKey is ACDIEFWNFFDAPA-KHCVJFBLSA-N. The full InChI is InChI=1S/C25H44O5.C20H34O5.2C15H22O4.2C4H10O/c1-20(2)18-29-24(27)17-23(25(28)30-19-21(3)4)16-14-12-10-8-6-7-9-11-13-15-22(5)26;1-16(2)15-25-20(24)14-18(13-19(22)23)12-10-8-6-4-5-7-9-11-17(3)21;2*1-12(16)9-7-5-3-2-4-6-8-10-13-11-14(17)19-15(13)18;2*1-4(2)3-5/h8,10,20-21,23H,6-7,9,11-19H2,1-5H3;8,10,16,18H,4-7,9,11-15H2,1-3H3,(H,22,23);2*6,8,13H,2-5,7,9-11H2,1H3;2*4-5H,3H2,1-2H3/b2*10-8+;2*8-6+;;.
What are the key properties of bis(2-methylpropyl) 2-[(E)-12-oxotridec-4-enyl]butanedioate;bis(2-methylpropan-1-ol);(E)-3-[2-(2-methylpropoxy)-2-oxoethyl]-13-oxotetradec-5-enoic acid;bis(3-[(E)-10-oxoundec-2-enyl]oxolane-2,5-dione)?
bis(2-methylpropyl) 2-[(E)-12-oxotridec-4-enyl]butanedioate;bis(2-methylpropan-1-ol);(E)-3-[2-(2-methylpropoxy)-2-oxoethyl]-13-oxotetradec-5-enoic acid;bis(3-[(E)-10-oxoundec-2-enyl]oxolane-2,5-dione) has a molecular weight of 1460.03 g/mol, XLogP of 17.76, 53 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 2-[(E)-12-oxotridec-4-enyl]butanedioate;bis(2-methylpropan-1-ol);(E)-3-[2-(2-methylpropoxy)-2-oxoethyl]-13-oxotetradec-5-enoic acid;bis(3-[(E)-10-oxoundec-2-enyl]oxolane-2,5-dione) is sourced from PubChem (CID 157068382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).