(3S,4S)-2,4-dimethyl-8-phenyloct-5-yn-3-ol

C16H22O — CID 102598635

IUPAC(3S,4S)-2,4-dimethyl-8-phenyloct-5-yn-3-ol
SMILESCC(C)[C@H](O)[C@@H](C)C#CCCc1ccccc1
InChIInChI=1S/C16H22O/c1-13(2)16(17)14(3)9-7-8-12-15-10-5-4-6-11-15/h4-6,10-11,13-14,16-17H,8,12H2,1-3H3/t14-,16-/m0/s1
InChIKeyWRFNYEMXDSUNOY-HOCLYGCPSA-N
MW230.35 g/mol
LogP3.28
Rot. Bonds4

About (3S,4S)-2,4-dimethyl-8-phenyloct-5-yn-3-ol

(3S,4S)-2,4-dimethyl-8-phenyloct-5-yn-3-ol (PubChem CID 102598635) has the molecular formula C16H22O and a molecular weight of 230.35 g/mol. Its IUPAC name is (3S,4S)-2,4-dimethyl-8-phenyloct-5-yn-3-ol.

Molecular Properties

Compound Name(3S,4S)-2,4-dimethyl-8-phenyloct-5-yn-3-ol
PubChem CID102598635
Molecular FormulaC16H22O
Molecular Weight230.35 g/mol
Exact Mass230.17
IUPAC Name(3S,4S)-2,4-dimethyl-8-phenyloct-5-yn-3-ol
SMILESCC(C)[C@H](O)[C@@H](C)C#CCCc1ccccc1
InChIInChI=1S/C16H22O/c1-13(2)16(17)14(3)9-7-8-12-15-10-5-4-6-11-15/h4-6,10-11,13-14,16-17H,8,12H2,1-3H3/t14-,16-/m0/s1
InChIKeyWRFNYEMXDSUNOY-HOCLYGCPSA-N
XLogP3.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,4S)-2,4-dimethyl-8-phenyloct-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

Related Compounds

(3S)-2-methyl-8-phenyloct-4-yn-3-ol
CID 11991329
(1R)-1,5-diphenylpent-2-yn-1-ol
CID 15880987
(4R)-2,2-dimethyl-8-phenyloct-5-yn-4-ol
CID 15880988
2-methyl-7-phenylheptane-3,4-diol
CID 103456597
6-phenyl-2-(trifluoromethyl)hex-3-ynoic acid
CID 118040278
(5,6-dimethylidene-10-phenyldeca-3,7-diynyl)benzene
CID 154721237
7-phenylhepta-2,4-diyn-1-ol
CID 88731246
6-methylhept-5-en-3-ynylbenzene
CID 102338437
8-phenyloct-4-yne-1,6-diol
CID 101480426
5-phenylpent-2-yn-1-amine
CID 53412251
butane-2,3-diol;2-phenylethanol
CID 175116943
5-chloropent-3-ynylbenzene
CID 102599188

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2,4-dimethyl-8-phenyloct-5-yn-3-ol?
The IUPAC name of (3S,4S)-2,4-dimethyl-8-phenyloct-5-yn-3-ol (CID 102598635) is (3S,4S)-2,4-dimethyl-8-phenyloct-5-yn-3-ol.
What is the SMILES notation for (3S,4S)-2,4-dimethyl-8-phenyloct-5-yn-3-ol?
The canonical SMILES for (3S,4S)-2,4-dimethyl-8-phenyloct-5-yn-3-ol is CC(C)[C@H](O)[C@@H](C)C#CCCc1ccccc1.
What is the InChIKey of (3S,4S)-2,4-dimethyl-8-phenyloct-5-yn-3-ol?
The InChIKey is WRFNYEMXDSUNOY-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H22O/c1-13(2)16(17)14(3)9-7-8-12-15-10-5-4-6-11-15/h4-6,10-11,13-14,16-17H,8,12H2,1-3H3/t14-,16-/m0/s1.
What are the key properties of (3S,4S)-2,4-dimethyl-8-phenyloct-5-yn-3-ol?
(3S,4S)-2,4-dimethyl-8-phenyloct-5-yn-3-ol has a molecular weight of 230.35 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2,4-dimethyl-8-phenyloct-5-yn-3-ol is sourced from PubChem (CID 102598635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).