5-[(Z)-hexadec-9-enoyl]oxyhexadecanoic acid

C32H60O4 — CID 126457352

IUPAC5-[(Z)-hexadec-9-enoyl]oxyhexadecanoic acid
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCC)CCCC(=O)O
InChIInChI=1S/C32H60O4/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-29-32(35)36-30(27-25-28-31(33)34)26-23-21-19-17-12-10-8-6-4-2/h13-14,30H,3-12,15-29H2,1-2H3,(H,33,34)/b14-13-
InChIKeySVLKUGBXYAQXIT-YPKPFQOOSA-N
MW508.83 g/mol
LogP10.33
Rot. Bonds28

About 5-[(Z)-hexadec-9-enoyl]oxyhexadecanoic acid

5-[(Z)-hexadec-9-enoyl]oxyhexadecanoic acid (PubChem CID 126457352) has the molecular formula C32H60O4 and a molecular weight of 508.83 g/mol. Its IUPAC name is 5-[(Z)-hexadec-9-enoyl]oxyhexadecanoic acid.

Molecular Properties

Compound Name5-[(Z)-hexadec-9-enoyl]oxyhexadecanoic acid
PubChem CID126457352
Molecular FormulaC32H60O4
Molecular Weight508.83 g/mol
Exact Mass508.45
IUPAC Name5-[(Z)-hexadec-9-enoyl]oxyhexadecanoic acid
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCC)CCCC(=O)O
InChIInChI=1S/C32H60O4/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-29-32(35)36-30(27-25-28-31(33)34)26-23-21-19-17-12-10-8-6-4-2/h13-14,30H,3-12,15-29H2,1-2H3,(H,33,34)/b14-13-
InChIKeySVLKUGBXYAQXIT-YPKPFQOOSA-N
XLogP10.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.83
LogP ≤ 510.33
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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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-hexadec-9-enoyl]oxyhexadecanoic acid?
The IUPAC name of 5-[(Z)-hexadec-9-enoyl]oxyhexadecanoic acid (CID 126457352) is 5-[(Z)-hexadec-9-enoyl]oxyhexadecanoic acid.
What is the SMILES notation for 5-[(Z)-hexadec-9-enoyl]oxyhexadecanoic acid?
The canonical SMILES for 5-[(Z)-hexadec-9-enoyl]oxyhexadecanoic acid is CCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCC)CCCC(=O)O.
What is the InChIKey of 5-[(Z)-hexadec-9-enoyl]oxyhexadecanoic acid?
The InChIKey is SVLKUGBXYAQXIT-YPKPFQOOSA-N. The full InChI is InChI=1S/C32H60O4/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-29-32(35)36-30(27-25-28-31(33)34)26-23-21-19-17-12-10-8-6-4-2/h13-14,30H,3-12,15-29H2,1-2H3,(H,33,34)/b14-13-.
What are the key properties of 5-[(Z)-hexadec-9-enoyl]oxyhexadecanoic acid?
5-[(Z)-hexadec-9-enoyl]oxyhexadecanoic acid has a molecular weight of 508.83 g/mol, XLogP of 10.33, 28 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-hexadec-9-enoyl]oxyhexadecanoic acid is sourced from PubChem (CID 126457352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).