3-methylpent-4-en-2-ol

C6H12O — CID 544701

IUPAC3-methylpent-4-en-2-ol
SMILESC=CC(C)C(C)O
InChIInChI=1S/C6H12O/c1-4-5(2)6(3)7/h4-7H,1H2,2-3H3
InChIKeyCOIPQIFWUIDWLU-UHFFFAOYSA-N
MW100.16 g/mol
LogP1.19
Rot. Bonds2

About 3-methylpent-4-en-2-ol

3-methylpent-4-en-2-ol (PubChem CID 544701) has the molecular formula C6H12O and a molecular weight of 100.16 g/mol. Its IUPAC name is 3-methylpent-4-en-2-ol.

Molecular Properties

Compound Name3-methylpent-4-en-2-ol
PubChem CID544701
Molecular FormulaC6H12O
Molecular Weight100.16 g/mol
Exact Mass100.09
IUPAC Name3-methylpent-4-en-2-ol
SMILESC=CC(C)C(C)O
InChIInChI=1S/C6H12O/c1-4-5(2)6(3)7/h4-7H,1H2,2-3H3
InChIKeyCOIPQIFWUIDWLU-UHFFFAOYSA-N
XLogP1.19
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.16
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-methylpent-4-en-2-ol?
The IUPAC name of 3-methylpent-4-en-2-ol (CID 544701) is 3-methylpent-4-en-2-ol.
What is the SMILES notation for 3-methylpent-4-en-2-ol?
The canonical SMILES for 3-methylpent-4-en-2-ol is C=CC(C)C(C)O.
What is the InChIKey of 3-methylpent-4-en-2-ol?
The InChIKey is COIPQIFWUIDWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O/c1-4-5(2)6(3)7/h4-7H,1H2,2-3H3.
What are the key properties of 3-methylpent-4-en-2-ol?
3-methylpent-4-en-2-ol has a molecular weight of 100.16 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpent-4-en-2-ol is sourced from PubChem (CID 544701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).