hexadecane-1,2-diol;(Z)-octadec-9-en-1-ol

C34H70O3 — CID 86739633

IUPAChexadecane-1,2-diol;(Z)-octadec-9-en-1-ol
SMILESCCCCCCCC/C=C\CCCCCCCCO.CCCCCCCCCCCCCCC(O)CO
InChIInChI=1S/C18H36O.C16H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17/h9-10,19H,2-8,11-18H2,1H3;16-18H,2-15H2,1H3/b10-9-;
InChIKeyHZGCGARBXQRDAY-KVVVOXFISA-N
MW526.93 g/mol
LogP10.45
Rot. Bonds29

About hexadecane-1,2-diol;(Z)-octadec-9-en-1-ol

hexadecane-1,2-diol;(Z)-octadec-9-en-1-ol (PubChem CID 86739633) has the molecular formula C34H70O3 and a molecular weight of 526.93 g/mol. Its IUPAC name is hexadecane-1,2-diol;(Z)-octadec-9-en-1-ol.

Molecular Properties

Compound Namehexadecane-1,2-diol;(Z)-octadec-9-en-1-ol
PubChem CID86739633
Molecular FormulaC34H70O3
Molecular Weight526.93 g/mol
Exact Mass526.53
IUPAC Namehexadecane-1,2-diol;(Z)-octadec-9-en-1-ol
SMILESCCCCCCCC/C=C\CCCCCCCCO.CCCCCCCCCCCCCCC(O)CO
InChIInChI=1S/C18H36O.C16H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17/h9-10,19H,2-8,11-18H2,1H3;16-18H,2-15H2,1H3/b10-9-;
InChIKeyHZGCGARBXQRDAY-KVVVOXFISA-N
XLogP10.45
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.93
LogP ≤ 510.45
H-Bond Donors ≤ 53
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

octadec-9-ene-1,2-diol
CID 139720566
decane-1,10-diol;nonane-1,2-diol
CID 174889231
(E)-nonadec-5-ene-1,2-diol
CID 142781627
octacos-21-en-10-ol
CID 163011476
octadec-4-ene-1,8-diol
CID 123554473
hexane-1,2-diol;hexane-1,2,6-triol
CID 22728671
hexacos-17-en-1-ol
CID 139697197
(E)-heptadec-7-en-1-ol
CID 19790013
(5Z,11Z)-icosa-5,11-dien-1-ol
CID 51353972
(2R)-nonadecane-1,2-diol
CID 124511707
(2R)-octane-1,2-diol
CID 6994435
(2R)-decane-1,2-diol
CID 10888425

Frequently Asked Questions

What is the IUPAC name of hexadecane-1,2-diol;(Z)-octadec-9-en-1-ol?
The IUPAC name of hexadecane-1,2-diol;(Z)-octadec-9-en-1-ol (CID 86739633) is hexadecane-1,2-diol;(Z)-octadec-9-en-1-ol.
What is the SMILES notation for hexadecane-1,2-diol;(Z)-octadec-9-en-1-ol?
The canonical SMILES for hexadecane-1,2-diol;(Z)-octadec-9-en-1-ol is CCCCCCCC/C=C\CCCCCCCCO.CCCCCCCCCCCCCCC(O)CO.
What is the InChIKey of hexadecane-1,2-diol;(Z)-octadec-9-en-1-ol?
The InChIKey is HZGCGARBXQRDAY-KVVVOXFISA-N. The full InChI is InChI=1S/C18H36O.C16H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17/h9-10,19H,2-8,11-18H2,1H3;16-18H,2-15H2,1H3/b10-9-;.
What are the key properties of hexadecane-1,2-diol;(Z)-octadec-9-en-1-ol?
hexadecane-1,2-diol;(Z)-octadec-9-en-1-ol has a molecular weight of 526.93 g/mol, XLogP of 10.45, 29 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecane-1,2-diol;(Z)-octadec-9-en-1-ol is sourced from PubChem (CID 86739633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).