[(3S)-3,5-dimethylhex-1-yn-3-yl]benzene

C14H18 — CID 134861944

IUPAC[(3S)-3,5-dimethylhex-1-yn-3-yl]benzene
SMILESC#C[C@](C)(CC(C)C)c1ccccc1
InChIInChI=1S/C14H18/c1-5-14(4,11-12(2)3)13-9-7-6-8-10-13/h1,6-10,12H,11H2,2-4H3/t14-/m1/s1
InChIKeyRJCJQERUFNHHQL-CQSZACIVSA-N
MW186.30 g/mol
LogP3.62
Rot. Bonds3

About [(3S)-3,5-dimethylhex-1-yn-3-yl]benzene

[(3S)-3,5-dimethylhex-1-yn-3-yl]benzene (PubChem CID 134861944) has the molecular formula C14H18 and a molecular weight of 186.30 g/mol. Its IUPAC name is [(3S)-3,5-dimethylhex-1-yn-3-yl]benzene.

Molecular Properties

Compound Name[(3S)-3,5-dimethylhex-1-yn-3-yl]benzene
PubChem CID134861944
Molecular FormulaC14H18
Molecular Weight186.30 g/mol
Exact Mass186.14
IUPAC Name[(3S)-3,5-dimethylhex-1-yn-3-yl]benzene
SMILESC#C[C@](C)(CC(C)C)c1ccccc1
InChIInChI=1S/C14H18/c1-5-14(4,11-12(2)3)13-9-7-6-8-10-13/h1,6-10,12H,11H2,2-4H3/t14-/m1/s1
InChIKeyRJCJQERUFNHHQL-CQSZACIVSA-N
XLogP3.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.30
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-3-methylpent-1-yn-3-yl]benzene
CID 11708103
2,3,5-trimethylhexan-3-ylbenzene
CID 123149580
(2,5-dimethyl-3-propan-2-ylhexan-3-yl)benzene
CID 22369928
(2-fluoro-3,3,5-trimethylhexan-2-yl)benzene
CID 155030770
(2-tert-butylperoxy-4-methylpentan-2-yl)benzene
CID 54108901
CID 142554279
CID 142554279
(2,4,4,6-tetramethyl-6-phenylheptan-2-yl)benzene
CID 164800464
(2R)-N,4-dimethyl-4-phenylpentan-2-amine
CID 42077724
(3-fluoro-2-methylbutan-2-yl)benzene
CID 69013653
(2R)-4-methyl-4-phenylpentan-2-ol
CID 69029171
methyl 4-methyl-2-phenyl-2-(prop-2-ynylamino)pentanoate
CID 62365289
4-methyl-N-pent-1-yn-3-yl-4-phenylpentan-2-amine
CID 106225553

Frequently Asked Questions

What is the IUPAC name of [(3S)-3,5-dimethylhex-1-yn-3-yl]benzene?
The IUPAC name of [(3S)-3,5-dimethylhex-1-yn-3-yl]benzene (CID 134861944) is [(3S)-3,5-dimethylhex-1-yn-3-yl]benzene.
What is the SMILES notation for [(3S)-3,5-dimethylhex-1-yn-3-yl]benzene?
The canonical SMILES for [(3S)-3,5-dimethylhex-1-yn-3-yl]benzene is C#C[C@](C)(CC(C)C)c1ccccc1.
What is the InChIKey of [(3S)-3,5-dimethylhex-1-yn-3-yl]benzene?
The InChIKey is RJCJQERUFNHHQL-CQSZACIVSA-N. The full InChI is InChI=1S/C14H18/c1-5-14(4,11-12(2)3)13-9-7-6-8-10-13/h1,6-10,12H,11H2,2-4H3/t14-/m1/s1.
What are the key properties of [(3S)-3,5-dimethylhex-1-yn-3-yl]benzene?
[(3S)-3,5-dimethylhex-1-yn-3-yl]benzene has a molecular weight of 186.30 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3,5-dimethylhex-1-yn-3-yl]benzene is sourced from PubChem (CID 134861944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).