hexadecanoyl octadec-9-enoate

C34H64O3 — CID 54275429

IUPAChexadecanoyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C34H64O3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-34(36)37-33(35)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18H,3-16,19-32H2,1-2H3
InChIKeyRNBRMGRGGQPVLV-UHFFFAOYSA-N
MW520.88 g/mol
LogP11.57
Rot. Bonds29

About hexadecanoyl octadec-9-enoate

hexadecanoyl octadec-9-enoate (PubChem CID 54275429) has the molecular formula C34H64O3 and a molecular weight of 520.88 g/mol. Its IUPAC name is hexadecanoyl octadec-9-enoate.

Molecular Properties

Compound Namehexadecanoyl octadec-9-enoate
PubChem CID54275429
Molecular FormulaC34H64O3
Molecular Weight520.88 g/mol
Exact Mass520.49
IUPAC Namehexadecanoyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C34H64O3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-34(36)37-33(35)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18H,3-16,19-32H2,1-2H3
InChIKeyRNBRMGRGGQPVLV-UHFFFAOYSA-N
XLogP11.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.88
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
cadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174884194
azane;[(Z)-octadec-9-enoyl] octadec-9-enoate
CID 134587557
disodium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 173022555
dilithium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174850979
sodium;hydride;octadec-9-enoyl octadec-9-enoate
CID 173290321
octadec-9-enoyl octadec-9-enoate;urea
CID 173452979
10-hydroxydecanoyl octadec-9-enoate
CID 154118243
[(6E,9E,12E)-octadeca-6,9,12-trienoyl] (6E,9E,12E)-octadeca-6,9,12-trienoate
CID 87579236
acetyl (Z)-octadec-9-enoate
CID 11174744
[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
CID 14636330

Frequently Asked Questions

What is the IUPAC name of hexadecanoyl octadec-9-enoate?
The IUPAC name of hexadecanoyl octadec-9-enoate (CID 54275429) is hexadecanoyl octadec-9-enoate.
What is the SMILES notation for hexadecanoyl octadec-9-enoate?
The canonical SMILES for hexadecanoyl octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of hexadecanoyl octadec-9-enoate?
The InChIKey is RNBRMGRGGQPVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H64O3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-34(36)37-33(35)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18H,3-16,19-32H2,1-2H3.
What are the key properties of hexadecanoyl octadec-9-enoate?
hexadecanoyl octadec-9-enoate has a molecular weight of 520.88 g/mol, XLogP of 11.57, 29 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecanoyl octadec-9-enoate is sourced from PubChem (CID 54275429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).