4-methylhex-5-ene-1,4-diol

C7H14O2 — CID 88639221

IUPAC4-methylhex-5-ene-1,4-diol
SMILESC=CC(C)(O)CCCO
InChIInChI=1S/C7H14O2/c1-3-7(2,9)5-4-6-8/h3,8-9H,1,4-6H2,2H3
InChIKeyLSVJXLYDIZYTLY-UHFFFAOYSA-N
MW130.19 g/mol
LogP0.70
Rot. Bonds4

About 4-methylhex-5-ene-1,4-diol

4-methylhex-5-ene-1,4-diol (PubChem CID 88639221) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is 4-methylhex-5-ene-1,4-diol.

Molecular Properties

Compound Name4-methylhex-5-ene-1,4-diol
PubChem CID88639221
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Name4-methylhex-5-ene-1,4-diol
SMILESC=CC(C)(O)CCCO
InChIInChI=1S/C7H14O2/c1-3-7(2,9)5-4-6-8/h3,8-9H,1,4-6H2,2H3
InChIKeyLSVJXLYDIZYTLY-UHFFFAOYSA-N
XLogP0.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 50.70
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 4-methylhex-5-ene-1,4-diol?
The IUPAC name of 4-methylhex-5-ene-1,4-diol (CID 88639221) is 4-methylhex-5-ene-1,4-diol.
What is the SMILES notation for 4-methylhex-5-ene-1,4-diol?
The canonical SMILES for 4-methylhex-5-ene-1,4-diol is C=CC(C)(O)CCCO.
What is the InChIKey of 4-methylhex-5-ene-1,4-diol?
The InChIKey is LSVJXLYDIZYTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-3-7(2,9)5-4-6-8/h3,8-9H,1,4-6H2,2H3.
What are the key properties of 4-methylhex-5-ene-1,4-diol?
4-methylhex-5-ene-1,4-diol has a molecular weight of 130.19 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylhex-5-ene-1,4-diol is sourced from PubChem (CID 88639221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).