(E)-octadec-9-ene-1,12-diol

C18H36O2 — CID 5463514

IUPAC(E)-octadec-9-ene-1,12-diol
SMILESCCCCCCC(O)C/C=C/CCCCCCCCO
InChIInChI=1S/C18H36O2/c1-2-3-4-12-15-18(20)16-13-10-8-6-5-7-9-11-14-17-19/h10,13,18-20H,2-9,11-12,14-17H2,1H3/b13-10+
InChIKeyDKBBOWMEYUBDGN-JLHYYAGUSA-N
MW284.48 g/mol
LogP4.99
Rot. Bonds15

About (E)-octadec-9-ene-1,12-diol

(E)-octadec-9-ene-1,12-diol (PubChem CID 5463514) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is (E)-octadec-9-ene-1,12-diol.

Molecular Properties

Compound Name(E)-octadec-9-ene-1,12-diol
PubChem CID5463514
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Name(E)-octadec-9-ene-1,12-diol
SMILESCCCCCCC(O)C/C=C/CCCCCCCCO
InChIInChI=1S/C18H36O2/c1-2-3-4-12-15-18(20)16-13-10-8-6-5-7-9-11-14-17-19/h10,13,18-20H,2-9,11-12,14-17H2,1H3/b13-10+
InChIKeyDKBBOWMEYUBDGN-JLHYYAGUSA-N
XLogP4.99
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.48
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (E)-octadec-9-ene-1,12-diol?
The IUPAC name of (E)-octadec-9-ene-1,12-diol (CID 5463514) is (E)-octadec-9-ene-1,12-diol.
What is the SMILES notation for (E)-octadec-9-ene-1,12-diol?
The canonical SMILES for (E)-octadec-9-ene-1,12-diol is CCCCCCC(O)C/C=C/CCCCCCCCO.
What is the InChIKey of (E)-octadec-9-ene-1,12-diol?
The InChIKey is DKBBOWMEYUBDGN-JLHYYAGUSA-N. The full InChI is InChI=1S/C18H36O2/c1-2-3-4-12-15-18(20)16-13-10-8-6-5-7-9-11-14-17-19/h10,13,18-20H,2-9,11-12,14-17H2,1H3/b13-10+.
What are the key properties of (E)-octadec-9-ene-1,12-diol?
(E)-octadec-9-ene-1,12-diol has a molecular weight of 284.48 g/mol, XLogP of 4.99, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-octadec-9-ene-1,12-diol is sourced from PubChem (CID 5463514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).