(4S)-6-methylhept-1-yn-4-ol

C8H14O — CID 88753418

IUPAC(4S)-6-methylhept-1-yn-4-ol
SMILESC#CC[C@@H](O)CC(C)C
InChIInChI=1S/C8H14O/c1-4-5-8(9)6-7(2)3/h1,7-9H,5-6H2,2-3H3/t8-/m1/s1
InChIKeyCGFMPFSGADAKSD-MRVPVSSYSA-N
MW126.20 g/mol
LogP1.42
Rot. Bonds3

About (4S)-6-methylhept-1-yn-4-ol

(4S)-6-methylhept-1-yn-4-ol (PubChem CID 88753418) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is (4S)-6-methylhept-1-yn-4-ol.

Molecular Properties

Compound Name(4S)-6-methylhept-1-yn-4-ol
PubChem CID88753418
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name(4S)-6-methylhept-1-yn-4-ol
SMILESC#CC[C@@H](O)CC(C)C
InChIInChI=1S/C8H14O/c1-4-5-8(9)6-7(2)3/h1,7-9H,5-6H2,2-3H3/t8-/m1/s1
InChIKeyCGFMPFSGADAKSD-MRVPVSSYSA-N
XLogP1.42
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 51.42
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 (4S)-6-methylhept-1-yn-4-ol?
The IUPAC name of (4S)-6-methylhept-1-yn-4-ol (CID 88753418) is (4S)-6-methylhept-1-yn-4-ol.
What is the SMILES notation for (4S)-6-methylhept-1-yn-4-ol?
The canonical SMILES for (4S)-6-methylhept-1-yn-4-ol is C#CC[C@@H](O)CC(C)C.
What is the InChIKey of (4S)-6-methylhept-1-yn-4-ol?
The InChIKey is CGFMPFSGADAKSD-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H14O/c1-4-5-8(9)6-7(2)3/h1,7-9H,5-6H2,2-3H3/t8-/m1/s1.
What are the key properties of (4S)-6-methylhept-1-yn-4-ol?
(4S)-6-methylhept-1-yn-4-ol has a molecular weight of 126.20 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-methylhept-1-yn-4-ol is sourced from PubChem (CID 88753418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).