2-methylpent-4-ene-1,3-diol

C6H12O2 — CID 13272624

IUPAC2-methylpent-4-ene-1,3-diol
SMILESC=CC(O)C(C)CO
InChIInChI=1S/C6H12O2/c1-3-6(8)5(2)4-7/h3,5-8H,1,4H2,2H3
InChIKeyBJWFQBCEWIRQSP-UHFFFAOYSA-N
MW116.16 g/mol
LogP0.16
Rot. Bonds3

About 2-methylpent-4-ene-1,3-diol

2-methylpent-4-ene-1,3-diol (PubChem CID 13272624) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is 2-methylpent-4-ene-1,3-diol.

Molecular Properties

Compound Name2-methylpent-4-ene-1,3-diol
PubChem CID13272624
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name2-methylpent-4-ene-1,3-diol
SMILESC=CC(O)C(C)CO
InChIInChI=1S/C6H12O2/c1-3-6(8)5(2)4-7/h3,5-8H,1,4H2,2H3
InChIKeyBJWFQBCEWIRQSP-UHFFFAOYSA-N
XLogP0.16
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 50.16
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 2-methylpent-4-ene-1,3-diol?
The IUPAC name of 2-methylpent-4-ene-1,3-diol (CID 13272624) is 2-methylpent-4-ene-1,3-diol.
What is the SMILES notation for 2-methylpent-4-ene-1,3-diol?
The canonical SMILES for 2-methylpent-4-ene-1,3-diol is C=CC(O)C(C)CO.
What is the InChIKey of 2-methylpent-4-ene-1,3-diol?
The InChIKey is BJWFQBCEWIRQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2/c1-3-6(8)5(2)4-7/h3,5-8H,1,4H2,2H3.
What are the key properties of 2-methylpent-4-ene-1,3-diol?
2-methylpent-4-ene-1,3-diol has a molecular weight of 116.16 g/mol, XLogP of 0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpent-4-ene-1,3-diol is sourced from PubChem (CID 13272624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).