2-ethylhex-3-ene-1,6-diol

C8H16O2 — CID 57320301

IUPAC2-ethylhex-3-ene-1,6-diol
SMILESCCC(C=CCCO)CO
InChIInChI=1S/C8H16O2/c1-2-8(7-10)5-3-4-6-9/h3,5,8-10H,2,4,6-7H2,1H3
InChIKeyFJFVJKVFGPDPPT-UHFFFAOYSA-N
MW144.21 g/mol
LogP0.94
Rot. Bonds5

About 2-ethylhex-3-ene-1,6-diol

2-ethylhex-3-ene-1,6-diol (PubChem CID 57320301) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is 2-ethylhex-3-ene-1,6-diol.

Molecular Properties

Compound Name2-ethylhex-3-ene-1,6-diol
PubChem CID57320301
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name2-ethylhex-3-ene-1,6-diol
SMILESCCC(C=CCCO)CO
InChIInChI=1S/C8H16O2/c1-2-8(7-10)5-3-4-6-9/h3,5,8-10H,2,4,6-7H2,1H3
InChIKeyFJFVJKVFGPDPPT-UHFFFAOYSA-N
XLogP0.94
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-ethylhex-3-ene-1,6-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethylhex-3-en-1-ol
CID 543244
CID 123448767
CID 123448767
2-ethyl-6-methylocta-3,5-dien-1-ol
CID 88809517
5-(methylamino)hex-3-en-1-ol
CID 173195791
(E,5S)-5-phenylhex-3-en-1-ol
CID 162402402
(E)-6-ethylundec-4-ene
CID 140796673
4-ethyl-2-methyldec-5-ene
CID 123185566
(Z,2R,10R)-2-nonacosyltridec-3-ene-1,10-diol
CID 163044249
ethyl (E)-2-acetyl-6-hydroxyhex-3-enoate
CID 19884516
carbonic acid;2-ethylbut-3-en-1-ol
CID 159522260
4-ethyldeca-1,5-diene
CID 175490783
5-methoxy-6-methyldec-3-en-1-ol
CID 91234450

Frequently Asked Questions

What is the IUPAC name of 2-ethylhex-3-ene-1,6-diol?
The IUPAC name of 2-ethylhex-3-ene-1,6-diol (CID 57320301) is 2-ethylhex-3-ene-1,6-diol.
What is the SMILES notation for 2-ethylhex-3-ene-1,6-diol?
The canonical SMILES for 2-ethylhex-3-ene-1,6-diol is CCC(C=CCCO)CO.
What is the InChIKey of 2-ethylhex-3-ene-1,6-diol?
The InChIKey is FJFVJKVFGPDPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-2-8(7-10)5-3-4-6-9/h3,5,8-10H,2,4,6-7H2,1H3.
What are the key properties of 2-ethylhex-3-ene-1,6-diol?
2-ethylhex-3-ene-1,6-diol has a molecular weight of 144.21 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhex-3-ene-1,6-diol is sourced from PubChem (CID 57320301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).