(2S)-2-methylhex-5-yn-1-ol

C7H12O — CID 58067891

IUPAC(2S)-2-methylhex-5-yn-1-ol
SMILESC#CCC[C@H](C)CO
InChIInChI=1S/C7H12O/c1-3-4-5-7(2)6-8/h1,7-8H,4-6H2,2H3/t7-/m0/s1
InChIKeyWNTUUJOAMNHTJM-ZETCQYMHSA-N
MW112.17 g/mol
LogP1.03
Rot. Bonds3

About (2S)-2-methylhex-5-yn-1-ol

(2S)-2-methylhex-5-yn-1-ol (PubChem CID 58067891) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is (2S)-2-methylhex-5-yn-1-ol.

Molecular Properties

Compound Name(2S)-2-methylhex-5-yn-1-ol
PubChem CID58067891
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name(2S)-2-methylhex-5-yn-1-ol
SMILESC#CCC[C@H](C)CO
InChIInChI=1S/C7H12O/c1-3-4-5-7(2)6-8/h1,7-8H,4-6H2,2H3/t7-/m0/s1
InChIKeyWNTUUJOAMNHTJM-ZETCQYMHSA-N
XLogP1.03
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methylhex-5-yn-1-ol?
The IUPAC name of (2S)-2-methylhex-5-yn-1-ol (CID 58067891) is (2S)-2-methylhex-5-yn-1-ol.
What is the SMILES notation for (2S)-2-methylhex-5-yn-1-ol?
The canonical SMILES for (2S)-2-methylhex-5-yn-1-ol is C#CCC[C@H](C)CO.
What is the InChIKey of (2S)-2-methylhex-5-yn-1-ol?
The InChIKey is WNTUUJOAMNHTJM-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H12O/c1-3-4-5-7(2)6-8/h1,7-8H,4-6H2,2H3/t7-/m0/s1.
What are the key properties of (2S)-2-methylhex-5-yn-1-ol?
(2S)-2-methylhex-5-yn-1-ol has a molecular weight of 112.17 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methylhex-5-yn-1-ol is sourced from PubChem (CID 58067891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).