4-[(Z)-heptadec-10-enoyl]oxyhexadecanoic acid

C33H62O4 — CID 134742699

IUPAC4-[(Z)-heptadec-10-enoyl]oxyhexadecanoic acid
SMILESCCCCCC/C=C\CCCCCCCCC(=O)OC(CCCCCCCCCCCC)CCC(=O)O
InChIInChI=1S/C33H62O4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-33(36)37-31(29-30-32(34)35)27-25-23-21-19-14-12-10-8-6-4-2/h13,15,31H,3-12,14,16-30H2,1-2H3,(H,34,35)/b15-13-
InChIKeyJXKAVUJJKUGKNH-SQFISAMPSA-N
MW522.86 g/mol
LogP10.72
Rot. Bonds29

About 4-[(Z)-heptadec-10-enoyl]oxyhexadecanoic acid

4-[(Z)-heptadec-10-enoyl]oxyhexadecanoic acid (PubChem CID 134742699) has the molecular formula C33H62O4 and a molecular weight of 522.86 g/mol. Its IUPAC name is 4-[(Z)-heptadec-10-enoyl]oxyhexadecanoic acid.

Molecular Properties

Compound Name4-[(Z)-heptadec-10-enoyl]oxyhexadecanoic acid
PubChem CID134742699
Molecular FormulaC33H62O4
Molecular Weight522.86 g/mol
Exact Mass522.46
IUPAC Name4-[(Z)-heptadec-10-enoyl]oxyhexadecanoic acid
SMILESCCCCCC/C=C\CCCCCCCCC(=O)OC(CCCCCCCCCCCC)CCC(=O)O
InChIInChI=1S/C33H62O4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-33(36)37-31(29-30-32(34)35)27-25-23-21-19-14-12-10-8-6-4-2/h13,15,31H,3-12,14,16-30H2,1-2H3,(H,34,35)/b15-13-
InChIKeyJXKAVUJJKUGKNH-SQFISAMPSA-N
XLogP10.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.86
LogP ≤ 510.72
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

4-[(Z)-octadec-9-enoyl]oxypentadecanoic acid
CID 134728953
4-[(Z)-octadec-9-enoyl]oxyheptadecanoic acid
CID 134759813
4-[(Z)-tetradec-9-enoyl]oxypentadecanoic acid
CID 134731254
4-[(Z)-pentadec-10-enoyl]oxydocosanoic acid
CID 134772279
4-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyhexadecanoic acid
CID 134741512
4-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyoctadecanoic acid
CID 134751191
4-[(11Z,14Z)-icosa-11,14-dienoyl]oxyoctadecanoic acid
CID 134727079
17-[(Z)-octadec-9-enoyl]oxytetracosanoic acid
CID 134759185
10-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134732553
6-[(Z)-hexadec-9-enoyl]oxytetracosanoic acid
CID 134743447
(Z)-9-octadecanoyloxyhexacos-15-enoic acid
CID 138116530
9-[(Z)-hexadec-9-enoyl]oxyicosanoic acid
CID 134783237

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-heptadec-10-enoyl]oxyhexadecanoic acid?
The IUPAC name of 4-[(Z)-heptadec-10-enoyl]oxyhexadecanoic acid (CID 134742699) is 4-[(Z)-heptadec-10-enoyl]oxyhexadecanoic acid.
What is the SMILES notation for 4-[(Z)-heptadec-10-enoyl]oxyhexadecanoic acid?
The canonical SMILES for 4-[(Z)-heptadec-10-enoyl]oxyhexadecanoic acid is CCCCCC/C=C\CCCCCCCCC(=O)OC(CCCCCCCCCCCC)CCC(=O)O.
What is the InChIKey of 4-[(Z)-heptadec-10-enoyl]oxyhexadecanoic acid?
The InChIKey is JXKAVUJJKUGKNH-SQFISAMPSA-N. The full InChI is InChI=1S/C33H62O4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-33(36)37-31(29-30-32(34)35)27-25-23-21-19-14-12-10-8-6-4-2/h13,15,31H,3-12,14,16-30H2,1-2H3,(H,34,35)/b15-13-.
What are the key properties of 4-[(Z)-heptadec-10-enoyl]oxyhexadecanoic acid?
4-[(Z)-heptadec-10-enoyl]oxyhexadecanoic acid has a molecular weight of 522.86 g/mol, XLogP of 10.72, 29 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-heptadec-10-enoyl]oxyhexadecanoic acid is sourced from PubChem (CID 134742699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).