(3S)-2-methylhex-5-yn-3-ol

C7H12O — CID 11789160

IUPAC(3S)-2-methylhex-5-yn-3-ol
SMILESC#CC[C@H](O)C(C)C
InChIInChI=1S/C7H12O/c1-4-5-7(8)6(2)3/h1,6-8H,5H2,2-3H3/t7-/m0/s1
InChIKeyUIOBNJCNIYKHRJ-ZETCQYMHSA-N
MW112.17 g/mol
LogP1.03
Rot. Bonds2

About (3S)-2-methylhex-5-yn-3-ol

(3S)-2-methylhex-5-yn-3-ol (PubChem CID 11789160) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is (3S)-2-methylhex-5-yn-3-ol.

Molecular Properties

Compound Name(3S)-2-methylhex-5-yn-3-ol
PubChem CID11789160
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name(3S)-2-methylhex-5-yn-3-ol
SMILESC#CC[C@H](O)C(C)C
InChIInChI=1S/C7H12O/c1-4-5-7(8)6(2)3/h1,6-8H,5H2,2-3H3/t7-/m0/s1
InChIKeyUIOBNJCNIYKHRJ-ZETCQYMHSA-N
XLogP1.03
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S)-2-methylhex-5-yn-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-2-methylhex-5-yn-3-ol?
The IUPAC name of (3S)-2-methylhex-5-yn-3-ol (CID 11789160) is (3S)-2-methylhex-5-yn-3-ol.
What is the SMILES notation for (3S)-2-methylhex-5-yn-3-ol?
The canonical SMILES for (3S)-2-methylhex-5-yn-3-ol is C#CC[C@H](O)C(C)C.
What is the InChIKey of (3S)-2-methylhex-5-yn-3-ol?
The InChIKey is UIOBNJCNIYKHRJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H12O/c1-4-5-7(8)6(2)3/h1,6-8H,5H2,2-3H3/t7-/m0/s1.
What are the key properties of (3S)-2-methylhex-5-yn-3-ol?
(3S)-2-methylhex-5-yn-3-ol has a molecular weight of 112.17 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-methylhex-5-yn-3-ol is sourced from PubChem (CID 11789160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).