[(Z)-octadec-9-enoyl] pentacosanoate

C43H82O3 — CID 170168004

IUPAC[(Z)-octadec-9-enoyl] pentacosanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H82O3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-43(45)46-42(44)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h18,26H,3-17,19-25,27-41H2,1-2H3/b26-18-
InChIKeyDKSQYOFQICTLEE-ITYLOYPMSA-N
MW647.13 g/mol
LogP15.09
Rot. Bonds38

About [(Z)-octadec-9-enoyl] pentacosanoate

[(Z)-octadec-9-enoyl] pentacosanoate (PubChem CID 170168004) has the molecular formula C43H82O3 and a molecular weight of 647.13 g/mol. Its IUPAC name is [(Z)-octadec-9-enoyl] pentacosanoate.

Molecular Properties

Compound Name[(Z)-octadec-9-enoyl] pentacosanoate
PubChem CID170168004
Molecular FormulaC43H82O3
Molecular Weight647.13 g/mol
Exact Mass646.63
IUPAC Name[(Z)-octadec-9-enoyl] pentacosanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H82O3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-43(45)46-42(44)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h18,26H,3-17,19-25,27-41H2,1-2H3/b26-18-
InChIKeyDKSQYOFQICTLEE-ITYLOYPMSA-N
XLogP15.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.13
LogP ≤ 515.09
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

hexadecanoyl octadec-9-enoate
CID 54275429
[(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 [(Z)-octadec-9-enoyl] pentacosanoate?
The IUPAC name of [(Z)-octadec-9-enoyl] pentacosanoate (CID 170168004) is [(Z)-octadec-9-enoyl] pentacosanoate.
What is the SMILES notation for [(Z)-octadec-9-enoyl] pentacosanoate?
The canonical SMILES for [(Z)-octadec-9-enoyl] pentacosanoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(Z)-octadec-9-enoyl] pentacosanoate?
The InChIKey is DKSQYOFQICTLEE-ITYLOYPMSA-N. The full InChI is InChI=1S/C43H82O3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-43(45)46-42(44)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h18,26H,3-17,19-25,27-41H2,1-2H3/b26-18-.
What are the key properties of [(Z)-octadec-9-enoyl] pentacosanoate?
[(Z)-octadec-9-enoyl] pentacosanoate has a molecular weight of 647.13 g/mol, XLogP of 15.09, 38 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-octadec-9-enoyl] pentacosanoate is sourced from PubChem (CID 170168004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).