(3S)-2-methyl-8-phenyloct-4-yn-3-ol

C15H20O — CID 11991329

IUPAC(3S)-2-methyl-8-phenyloct-4-yn-3-ol
SMILESCC(C)[C@H](O)C#CCCCc1ccccc1
InChIInChI=1S/C15H20O/c1-13(2)15(16)12-8-4-7-11-14-9-5-3-6-10-14/h3,5-6,9-10,13,15-16H,4,7,11H2,1-2H3/t15-/m1/s1
InChIKeyQAQHZGUXKATHON-OAHLLOKOSA-N
MW216.32 g/mol
LogP3.03
Rot. Bonds4

About (3S)-2-methyl-8-phenyloct-4-yn-3-ol

(3S)-2-methyl-8-phenyloct-4-yn-3-ol (PubChem CID 11991329) has the molecular formula C15H20O and a molecular weight of 216.32 g/mol. Its IUPAC name is (3S)-2-methyl-8-phenyloct-4-yn-3-ol.

Molecular Properties

Compound Name(3S)-2-methyl-8-phenyloct-4-yn-3-ol
PubChem CID11991329
Molecular FormulaC15H20O
Molecular Weight216.32 g/mol
Exact Mass216.15
IUPAC Name(3S)-2-methyl-8-phenyloct-4-yn-3-ol
SMILESCC(C)[C@H](O)C#CCCCc1ccccc1
InChIInChI=1S/C15H20O/c1-13(2)15(16)12-8-4-7-11-14-9-5-3-6-10-14/h3,5-6,9-10,13,15-16H,4,7,11H2,1-2H3/t15-/m1/s1
InChIKeyQAQHZGUXKATHON-OAHLLOKOSA-N
XLogP3.03
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S)-2-methyl-8-phenyloct-4-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-methyl-8-phenyloct-4-yn-3-ol?
The IUPAC name of (3S)-2-methyl-8-phenyloct-4-yn-3-ol (CID 11991329) is (3S)-2-methyl-8-phenyloct-4-yn-3-ol.
What is the SMILES notation for (3S)-2-methyl-8-phenyloct-4-yn-3-ol?
The canonical SMILES for (3S)-2-methyl-8-phenyloct-4-yn-3-ol is CC(C)[C@H](O)C#CCCCc1ccccc1.
What is the InChIKey of (3S)-2-methyl-8-phenyloct-4-yn-3-ol?
The InChIKey is QAQHZGUXKATHON-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H20O/c1-13(2)15(16)12-8-4-7-11-14-9-5-3-6-10-14/h3,5-6,9-10,13,15-16H,4,7,11H2,1-2H3/t15-/m1/s1.
What are the key properties of (3S)-2-methyl-8-phenyloct-4-yn-3-ol?
(3S)-2-methyl-8-phenyloct-4-yn-3-ol has a molecular weight of 216.32 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-methyl-8-phenyloct-4-yn-3-ol is sourced from PubChem (CID 11991329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).