octadec-9-ene-1,1-diol

C18H36O2 — CID 57050222

IUPACoctadec-9-ene-1,1-diol
SMILESCCCCCCCCC=CCCCCCCCC(O)O
InChIInChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10,18-20H,2-8,11-17H2,1H3
InChIKeyGIMSVYFIIWHJBJ-UHFFFAOYSA-N
MW284.48 g/mol
LogP5.33
Rot. Bonds15

About octadec-9-ene-1,1-diol

octadec-9-ene-1,1-diol (PubChem CID 57050222) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is octadec-9-ene-1,1-diol.

Molecular Properties

Compound Nameoctadec-9-ene-1,1-diol
PubChem CID57050222
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Nameoctadec-9-ene-1,1-diol
SMILESCCCCCCCCC=CCCCCCCCC(O)O
InChIInChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10,18-20H,2-8,11-17H2,1H3
InChIKeyGIMSVYFIIWHJBJ-UHFFFAOYSA-N
XLogP5.33
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of octadec-9-ene-1,1-diol?
The IUPAC name of octadec-9-ene-1,1-diol (CID 57050222) is octadec-9-ene-1,1-diol.
What is the SMILES notation for octadec-9-ene-1,1-diol?
The canonical SMILES for octadec-9-ene-1,1-diol is CCCCCCCCC=CCCCCCCCC(O)O.
What is the InChIKey of octadec-9-ene-1,1-diol?
The InChIKey is GIMSVYFIIWHJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10,18-20H,2-8,11-17H2,1H3.
What are the key properties of octadec-9-ene-1,1-diol?
octadec-9-ene-1,1-diol has a molecular weight of 284.48 g/mol, XLogP of 5.33, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadec-9-ene-1,1-diol is sourced from PubChem (CID 57050222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).