2-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid

C31H58O4 — CID 134785536

IUPAC2-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid
SMILESCCCCCC/C=C\CCCCCCCCC(=O)OC(CCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C31H58O4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30(32)35-29(31(33)34)27-25-23-21-19-14-12-10-8-6-4-2/h13,15,29H,3-12,14,16-28H2,1-2H3,(H,33,34)/b15-13-
InChIKeyZUDRLDREMFKMCN-SQFISAMPSA-N
MW494.80 g/mol
LogP9.94
Rot. Bonds27

About 2-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid

2-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid (PubChem CID 134785536) has the molecular formula C31H58O4 and a molecular weight of 494.80 g/mol. Its IUPAC name is 2-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid.

Molecular Properties

Compound Name2-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid
PubChem CID134785536
Molecular FormulaC31H58O4
Molecular Weight494.80 g/mol
Exact Mass494.43
IUPAC Name2-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid
SMILESCCCCCC/C=C\CCCCCCCCC(=O)OC(CCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C31H58O4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30(32)35-29(31(33)34)27-25-23-21-19-14-12-10-8-6-4-2/h13,15,29H,3-12,14,16-28H2,1-2H3,(H,33,34)/b15-13-
InChIKeyZUDRLDREMFKMCN-SQFISAMPSA-N
XLogP9.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.80
LogP ≤ 59.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-hexadec-9-enoyl]oxyicosanoic acid
CID 134774812
2-[(Z)-nonadec-10-enoyl]oxydocosanoic acid
CID 171117635
2-[(Z)-octadec-9-enoyl]oxytetracosanoic acid
CID 134757105
2-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyicosanoic acid
CID 134754467
2-[(13Z,16Z)-docosa-13,16-dienoyl]oxyoctadecanoic acid
CID 134737432
2-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid
CID 134734518
2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyicosanoic acid
CID 134728858
2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypentadecanoic acid
CID 134769511
2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxydocosanoic acid
CID 134732124
2-octadecanoyloxytetracosanoic acid
CID 133049381
2-pentadecanoyloxytetradecanoic acid
CID 133048599
2-hexadecanoyloxypentadecanoic acid
CID 133048852

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid?
The IUPAC name of 2-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid (CID 134785536) is 2-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid.
What is the SMILES notation for 2-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid?
The canonical SMILES for 2-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid is CCCCCC/C=C\CCCCCCCCC(=O)OC(CCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid?
The InChIKey is ZUDRLDREMFKMCN-SQFISAMPSA-N. The full InChI is InChI=1S/C31H58O4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30(32)35-29(31(33)34)27-25-23-21-19-14-12-10-8-6-4-2/h13,15,29H,3-12,14,16-28H2,1-2H3,(H,33,34)/b15-13-.
What are the key properties of 2-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid?
2-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid has a molecular weight of 494.80 g/mol, XLogP of 9.94, 27 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid is sourced from PubChem (CID 134785536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).