(E,3S)-octadec-4-ene-1,3-diol

C18H36O2 — CID 88898549

IUPAC(E,3S)-octadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)CCO
InChIInChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)16-17-19/h14-15,18-20H,2-13,16-17H2,1H3/b15-14+/t18-/m1/s1
InChIKeyAPBDGCIFYHFFPG-LGHUBQEGSA-N
MW284.48 g/mol
LogP4.99
Rot. Bonds15

About (E,3S)-octadec-4-ene-1,3-diol

(E,3S)-octadec-4-ene-1,3-diol (PubChem CID 88898549) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is (E,3S)-octadec-4-ene-1,3-diol.

Molecular Properties

Compound Name(E,3S)-octadec-4-ene-1,3-diol
PubChem CID88898549
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Name(E,3S)-octadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)CCO
InChIInChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)16-17-19/h14-15,18-20H,2-13,16-17H2,1H3/b15-14+/t18-/m1/s1
InChIKeyAPBDGCIFYHFFPG-LGHUBQEGSA-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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Related Compounds

2-Octen-4-ol, (2E)-
CID 5366203
Falcarindiol
CID 5281148
Oenanthotoxin
CID 44138996
Bupleurotoxin
CID 44613554
Heptadeca-1,9-diene-4,6-diyne-3,8-diol
CID 5317309
Virol B
CID 10753985
1,9-Heptadecadiene-4,6-diyne-3,8-diol
CID 6436239
Oplopandiol
CID 6474833
Dendroarboreol A
CID 5469787
(E)-hexadec-2-en-1-ol
CID 5362706
Boletinin C
CID 10426301
Boletinin D
CID 11416024

Frequently Asked Questions

What is the IUPAC name of (E,3S)-octadec-4-ene-1,3-diol?
The IUPAC name of (E,3S)-octadec-4-ene-1,3-diol (CID 88898549) is (E,3S)-octadec-4-ene-1,3-diol.
What is the SMILES notation for (E,3S)-octadec-4-ene-1,3-diol?
The canonical SMILES for (E,3S)-octadec-4-ene-1,3-diol is CCCCCCCCCCCCC/C=C/[C@@H](O)CCO.
What is the InChIKey of (E,3S)-octadec-4-ene-1,3-diol?
The InChIKey is APBDGCIFYHFFPG-LGHUBQEGSA-N. The full InChI is InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)16-17-19/h14-15,18-20H,2-13,16-17H2,1H3/b15-14+/t18-/m1/s1.
What are the key properties of (E,3S)-octadec-4-ene-1,3-diol?
(E,3S)-octadec-4-ene-1,3-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,3S)-octadec-4-ene-1,3-diol is sourced from PubChem (CID 88898549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).