2-[(7E,9Z)-18-cyclobutyl-18-oxooctadeca-7,9-dien-6-yl]butanedioic acid;(5E)-13-[1-[(9Z,12Z,14E)-16-(2,5-dioxooxolan-3-yl)octadeca-9,12,14-trienoyl]oxybutan-2-yloxy]-3-(1-hydroxyethenyl)-4-octyltetradeca-5,13-dienoic acid

C76H122O14 — CID 176945785

About 2-[(7E,9Z)-18-cyclobutyl-18-oxooctadeca-7,9-dien-6-yl]butanedioic acid;(5E)-13-[1-[(9Z,12Z,14E)-16-(2,5-dioxooxolan-3-yl)octadeca-9,12,14-trienoyl]oxybutan-2-yloxy]-3-(1-hydroxyethenyl)-4-octyltetradeca-5,13-dienoic acid

2-[(7E,9Z)-18-cyclobutyl-18-oxooctadeca-7,9-dien-6-yl]butanedioic acid;(5E)-13-[1-[(9Z,12Z,14E)-16-(2,5-dioxooxolan-3-yl)octadeca-9,12,14-trienoyl]oxybutan-2-yloxy]-3-(1-hydroxyethenyl)-4-octyltetradeca-5,13-dienoic acid (PubChem CID 176945785) has the molecular formula C76H122O14 and a molecular weight of 1259.80 g/mol. Its IUPAC name is 2-[(7E,9Z)-18-cyclobutyl-18-oxooctadeca-7,9-dien-6-yl]butanedioic acid;(5E)-13-[1-[(9Z,12Z,14E)-16-(2,5-dioxooxolan-3-yl)octadeca-9,12,14-trienoyl]oxybutan-2-yloxy]-3-(1-hydroxyethenyl)-4-octyltetradeca-5,13-dienoic acid.

Molecular Properties

• Compound Name: 2-[(7E,9Z)-18-cyclobutyl-18-oxooctadeca-7,9-dien-6-yl]butanedioic acid;(5E)-13-[1-[(9Z,12Z,14E)-16-(2,5-dioxooxolan-3-yl)octadeca-9,12,14-trienoyl]oxybutan-2-yloxy]-3-(1-hydroxyethenyl)-4-octyltetradeca-5,13-dienoic acid
• PubChem CID: 176945785
• Molecular Formula: C76H122O14
• Molecular Weight: 1259.80 g/mol
• Exact Mass: 1258.88
• IUPAC Name: 2-[(7E,9Z)-18-cyclobutyl-18-oxooctadeca-7,9-dien-6-yl]butanedioic acid;(5E)-13-[1-[(9Z,12Z,14E)-16-(2,5-dioxooxolan-3-yl)octadeca-9,12,14-trienoyl]oxybutan-2-yloxy]-3-(1-hydroxyethenyl)-4-octyltetradeca-5,13-dienoic acid
• SMILES: C=C(CCCCCC/C=C/C(CCCCCCCC)C(CC(=O)O)C(=C)O)OC(CC)COC(=O)CCCCCCC/C=C\C/C=C\C=C\C(CC)C1CC(=O)OC1=O.CCCCCC(/C=C/C=C\CCCCCCCC(=O)C1CCC1)C(CC(=O)O)C(=O)O
• InChI: InChI=1S/C50H80O9.C26H42O5/c1-6-9-10-11-23-29-34-43(45(41(5)51)37-47(52)53)35-30-25-21-20-22-27-32-40(4)58-44(8-3)39-57-48(54)36-31-26-19-17-15-13-12-14-16-18-24-28-33-42(7-2)46-38-49(55)59-50(46)56;1-2-3-11-15-21(23(26(30)31)20-25(28)29)16-12-9-7-5-4-6-8-10-13-19-24(27)22-17-14-18-22/h12,14,18,24,28,30,33,35,42-46,51H,4-11,13,15-17,19-23,25-27,29,31-32,34,36-39H2,1-3H3,(H,52,53);7,9,12,16,21-23H,2-6,8,10-11,13-15,17-20H2,1H3,(H,28,29)(H,30,31)/b14-12-,24-18-,33-28+,35-30+;9-7-,16-12+
• InChIKey: VIOOBKLVAFFMMT-UQPLDCCXSA-N
• XLogP: 19.74
• TPSA: 228.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 57
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1259.80
LogP ≤ 5	19.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(7E,9Z)-18-cyclobutyl-18-oxooctadeca-7,9-dien-6-yl]butanedioic acid;(5E)-13-[1-[(9Z,12Z,14E)-16-(2,5-dioxooxolan-3-yl)octadeca-9,12,14-trienoyl]oxybutan-2-yloxy]-3-(1-hydroxyethenyl)-4-octyltetradeca-5,13-dienoic acid?

The IUPAC name of 2-[(7E,9Z)-18-cyclobutyl-18-oxooctadeca-7,9-dien-6-yl]butanedioic acid;(5E)-13-[1-[(9Z,12Z,14E)-16-(2,5-dioxooxolan-3-yl)octadeca-9,12,14-trienoyl]oxybutan-2-yloxy]-3-(1-hydroxyethenyl)-4-octyltetradeca-5,13-dienoic acid (CID 176945785) is 2-[(7E,9Z)-18-cyclobutyl-18-oxooctadeca-7,9-dien-6-yl]butanedioic acid;(5E)-13-[1-[(9Z,12Z,14E)-16-(2,5-dioxooxolan-3-yl)octadeca-9,12,14-trienoyl]oxybutan-2-yloxy]-3-(1-hydroxyethenyl)-4-octyltetradeca-5,13-dienoic acid.

What is the SMILES notation for 2-[(7E,9Z)-18-cyclobutyl-18-oxooctadeca-7,9-dien-6-yl]butanedioic acid;(5E)-13-[1-[(9Z,12Z,14E)-16-(2,5-dioxooxolan-3-yl)octadeca-9,12,14-trienoyl]oxybutan-2-yloxy]-3-(1-hydroxyethenyl)-4-octyltetradeca-5,13-dienoic acid?

The canonical SMILES for 2-[(7E,9Z)-18-cyclobutyl-18-oxooctadeca-7,9-dien-6-yl]butanedioic acid;(5E)-13-[1-[(9Z,12Z,14E)-16-(2,5-dioxooxolan-3-yl)octadeca-9,12,14-trienoyl]oxybutan-2-yloxy]-3-(1-hydroxyethenyl)-4-octyltetradeca-5,13-dienoic acid is C=C(CCCCCC/C=C/C(CCCCCCCC)C(CC(=O)O)C(=C)O)OC(CC)COC(=O)CCCCCCC/C=C\C/C=C\C=C\C(CC)C1CC(=O)OC1=O.CCCCCC(/C=C/C=C\CCCCCCCC(=O)C1CCC1)C(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[(7E,9Z)-18-cyclobutyl-18-oxooctadeca-7,9-dien-6-yl]butanedioic acid;(5E)-13-[1-[(9Z,12Z,14E)-16-(2,5-dioxooxolan-3-yl)octadeca-9,12,14-trienoyl]oxybutan-2-yloxy]-3-(1-hydroxyethenyl)-4-octyltetradeca-5,13-dienoic acid?

The InChIKey is VIOOBKLVAFFMMT-UQPLDCCXSA-N. The full InChI is InChI=1S/C50H80O9.C26H42O5/c1-6-9-10-11-23-29-34-43(45(41(5)51)37-47(52)53)35-30-25-21-20-22-27-32-40(4)58-44(8-3)39-57-48(54)36-31-26-19-17-15-13-12-14-16-18-24-28-33-42(7-2)46-38-49(55)59-50(46)56;1-2-3-11-15-21(23(26(30)31)20-25(28)29)16-12-9-7-5-4-6-8-10-13-19-24(27)22-17-14-18-22/h12,14,18,24,28,30,33,35,42-46,51H,4-11,13,15-17,19-23,25-27,29,31-32,34,36-39H2,1-3H3,(H,52,53);7,9,12,16,21-23H,2-6,8,10-11,13-15,17-20H2,1H3,(H,28,29)(H,30,31)/b14-12-,24-18-,33-28+,35-30+;9-7-,16-12+.

What are the key properties of 2-[(7E,9Z)-18-cyclobutyl-18-oxooctadeca-7,9-dien-6-yl]butanedioic acid;(5E)-13-[1-[(9Z,12Z,14E)-16-(2,5-dioxooxolan-3-yl)octadeca-9,12,14-trienoyl]oxybutan-2-yloxy]-3-(1-hydroxyethenyl)-4-octyltetradeca-5,13-dienoic acid?

2-[(7E,9Z)-18-cyclobutyl-18-oxooctadeca-7,9-dien-6-yl]butanedioic acid;(5E)-13-[1-[(9Z,12Z,14E)-16-(2,5-dioxooxolan-3-yl)octadeca-9,12,14-trienoyl]oxybutan-2-yloxy]-3-(1-hydroxyethenyl)-4-octyltetradeca-5,13-dienoic acid has a molecular weight of 1259.80 g/mol, XLogP of 19.74, 57 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7E,9Z)-18-cyclobutyl-18-oxooctadeca-7,9-dien-6-yl]butanedioic acid;(5E)-13-[1-[(9Z,12Z,14E)-16-(2,5-dioxooxolan-3-yl)octadeca-9,12,14-trienoyl]oxybutan-2-yloxy]-3-(1-hydroxyethenyl)-4-octyltetradeca-5,13-dienoic acid is sourced from PubChem (CID 176945785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).