(3S)-3-methylpent-1-yn-3-ol

C6H10O — CID 639841

IUPAC(3S)-3-methylpent-1-yn-3-ol
SMILESC#C[C@@](C)(O)CC
InChIInChI=1S/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3/t6-/m1/s1
InChIKeyQXLPXWSKPNOQLE-ZCFIWIBFSA-N
MW98.14 g/mol
LogP0.78
Rot. Bonds1

About (3S)-3-methylpent-1-yn-3-ol

(3S)-3-methylpent-1-yn-3-ol (PubChem CID 639841) has the molecular formula C6H10O and a molecular weight of 98.14 g/mol. Its IUPAC name is (3S)-3-methylpent-1-yn-3-ol.

Molecular Properties

Compound Name(3S)-3-methylpent-1-yn-3-ol
PubChem CID639841
Molecular FormulaC6H10O
Molecular Weight98.14 g/mol
Exact Mass98.07
IUPAC Name(3S)-3-methylpent-1-yn-3-ol
SMILESC#C[C@@](C)(O)CC
InChIInChI=1S/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3/t6-/m1/s1
InChIKeyQXLPXWSKPNOQLE-ZCFIWIBFSA-N
XLogP0.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.14
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methylpent-1-yn-3-ol?
The IUPAC name of (3S)-3-methylpent-1-yn-3-ol (CID 639841) is (3S)-3-methylpent-1-yn-3-ol.
What is the SMILES notation for (3S)-3-methylpent-1-yn-3-ol?
The canonical SMILES for (3S)-3-methylpent-1-yn-3-ol is C#C[C@@](C)(O)CC.
What is the InChIKey of (3S)-3-methylpent-1-yn-3-ol?
The InChIKey is QXLPXWSKPNOQLE-ZCFIWIBFSA-N. The full InChI is InChI=1S/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3/t6-/m1/s1.
What are the key properties of (3S)-3-methylpent-1-yn-3-ol?
(3S)-3-methylpent-1-yn-3-ol has a molecular weight of 98.14 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methylpent-1-yn-3-ol is sourced from PubChem (CID 639841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).