[(3S)-3-ethyl-3-methylpent-4-ynyl]benzene

C14H18 — CID 134967754

IUPAC[(3S)-3-ethyl-3-methylpent-4-ynyl]benzene
SMILESC#C[C@@](C)(CC)CCc1ccccc1
InChIInChI=1S/C14H18/c1-4-14(3,5-2)12-11-13-9-7-6-8-10-13/h1,6-10H,5,11-12H2,2-3H3/t14-/m0/s1
InChIKeyLYYQMUVWWPSPIW-AWEZNQCLSA-N
MW186.30 g/mol
LogP3.67
Rot. Bonds4

About [(3S)-3-ethyl-3-methylpent-4-ynyl]benzene

[(3S)-3-ethyl-3-methylpent-4-ynyl]benzene (PubChem CID 134967754) has the molecular formula C14H18 and a molecular weight of 186.30 g/mol. Its IUPAC name is [(3S)-3-ethyl-3-methylpent-4-ynyl]benzene.

Molecular Properties

Compound Name[(3S)-3-ethyl-3-methylpent-4-ynyl]benzene
PubChem CID134967754
Molecular FormulaC14H18
Molecular Weight186.30 g/mol
Exact Mass186.14
IUPAC Name[(3S)-3-ethyl-3-methylpent-4-ynyl]benzene
SMILESC#C[C@@](C)(CC)CCc1ccccc1
InChIInChI=1S/C14H18/c1-4-14(3,5-2)12-11-13-9-7-6-8-10-13/h1,6-10H,5,11-12H2,2-3H3/t14-/m0/s1
InChIKeyLYYQMUVWWPSPIW-AWEZNQCLSA-N
XLogP3.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.30
LogP ≤ 53.67
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

2,2-diethyl-4-phenylbutanenitrile
CID 82138721
triethyl-(3-methyl-5-phenylpent-1-yn-3-yl)oxysilane
CID 12851273
3-methylpentan-3-ol;2-methyl-4-phenylbutan-2-ol
CID 69277375
2-ethynyl-2-(2-phenylethyl)hexanoic acid
CID 118039929
2-benzyl-2-methylbutanenitrile
CID 65377862
(2-ethyl-2-methylbutyl)benzene
CID 123641908
[(3S)-3-methylpent-1-yn-3-yl]benzene
CID 11708103
2,2-dimethyl-4-phenylbutan-1-ol
CID 59141048
3-methyl-1-phenylheptan-3-amine
CID 121493813
3-ethyl-4-methyl-1-phenylpentan-3-amine
CID 60922905
3,3-dimethyltetradecylbenzene
CID 141108755
2-methyl-3-oxo-2-(2-phenylethyl)butanoic acid
CID 174626222

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-ethyl-3-methylpent-4-ynyl]benzene?
The IUPAC name of [(3S)-3-ethyl-3-methylpent-4-ynyl]benzene (CID 134967754) is [(3S)-3-ethyl-3-methylpent-4-ynyl]benzene.
What is the SMILES notation for [(3S)-3-ethyl-3-methylpent-4-ynyl]benzene?
The canonical SMILES for [(3S)-3-ethyl-3-methylpent-4-ynyl]benzene is C#C[C@@](C)(CC)CCc1ccccc1.
What is the InChIKey of [(3S)-3-ethyl-3-methylpent-4-ynyl]benzene?
The InChIKey is LYYQMUVWWPSPIW-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H18/c1-4-14(3,5-2)12-11-13-9-7-6-8-10-13/h1,6-10H,5,11-12H2,2-3H3/t14-/m0/s1.
What are the key properties of [(3S)-3-ethyl-3-methylpent-4-ynyl]benzene?
[(3S)-3-ethyl-3-methylpent-4-ynyl]benzene has a molecular weight of 186.30 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-ethyl-3-methylpent-4-ynyl]benzene is sourced from PubChem (CID 134967754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).