3-ethylhex-4-ene-2,3-diol

C8H16O2 — CID 54338436

IUPAC3-ethylhex-4-ene-2,3-diol
SMILESCC=CC(O)(CC)C(C)O
InChIInChI=1S/C8H16O2/c1-4-6-8(10,5-2)7(3)9/h4,6-7,9-10H,5H2,1-3H3
InChIKeyIFYDWARQUUZRSQ-UHFFFAOYSA-N
MW144.21 g/mol
LogP1.08
Rot. Bonds3

About 3-ethylhex-4-ene-2,3-diol

3-ethylhex-4-ene-2,3-diol (PubChem CID 54338436) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is 3-ethylhex-4-ene-2,3-diol.

Molecular Properties

Compound Name3-ethylhex-4-ene-2,3-diol
PubChem CID54338436
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name3-ethylhex-4-ene-2,3-diol
SMILESCC=CC(O)(CC)C(C)O
InChIInChI=1S/C8H16O2/c1-4-6-8(10,5-2)7(3)9/h4,6-7,9-10H,5H2,1-3H3
InChIKeyIFYDWARQUUZRSQ-UHFFFAOYSA-N
XLogP1.08
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethylhex-4-ene-2,3-diol?
The IUPAC name of 3-ethylhex-4-ene-2,3-diol (CID 54338436) is 3-ethylhex-4-ene-2,3-diol.
What is the SMILES notation for 3-ethylhex-4-ene-2,3-diol?
The canonical SMILES for 3-ethylhex-4-ene-2,3-diol is CC=CC(O)(CC)C(C)O.
What is the InChIKey of 3-ethylhex-4-ene-2,3-diol?
The InChIKey is IFYDWARQUUZRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-4-6-8(10,5-2)7(3)9/h4,6-7,9-10H,5H2,1-3H3.
What are the key properties of 3-ethylhex-4-ene-2,3-diol?
3-ethylhex-4-ene-2,3-diol has a molecular weight of 144.21 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylhex-4-ene-2,3-diol is sourced from PubChem (CID 54338436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).