[(3S)-3-methylpent-1-yn-3-yl]benzene

C12H14 — CID 11708103

IUPAC[(3S)-3-methylpent-1-yn-3-yl]benzene
SMILESC#C[C@](C)(CC)c1ccccc1
InChIInChI=1S/C12H14/c1-4-12(3,5-2)11-9-7-6-8-10-11/h1,6-10H,5H2,2-3H3/t12-/m1/s1
InChIKeyGGKDJJXYXFHRAU-GFCCVEGCSA-N
MW158.24 g/mol
LogP2.99
Rot. Bonds2

About [(3S)-3-methylpent-1-yn-3-yl]benzene

[(3S)-3-methylpent-1-yn-3-yl]benzene (PubChem CID 11708103) has the molecular formula C12H14 and a molecular weight of 158.24 g/mol. Its IUPAC name is [(3S)-3-methylpent-1-yn-3-yl]benzene.

Molecular Properties

Compound Name[(3S)-3-methylpent-1-yn-3-yl]benzene
PubChem CID11708103
Molecular FormulaC12H14
Molecular Weight158.24 g/mol
Exact Mass158.11
IUPAC Name[(3S)-3-methylpent-1-yn-3-yl]benzene
SMILESC#C[C@](C)(CC)c1ccccc1
InChIInChI=1S/C12H14/c1-4-12(3,5-2)11-9-7-6-8-10-11/h1,6-10H,5H2,2-3H3/t12-/m1/s1
InChIKeyGGKDJJXYXFHRAU-GFCCVEGCSA-N
XLogP2.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.99
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)-3,5-dimethylhex-1-yn-3-yl]benzene
CID 134861944
3-methylpent-1-yn-3-ol;2-phenylbut-3-yn-2-ol
CID 158116279
(3-ethyl-4,4-dimethylhexan-3-yl)benzene
CID 147184303
(3-ethyl-1-phenylpenta-1,4-diyn-3-yl)benzene
CID 91281470
ethane;3-methylpentan-3-ylbenzene
CID 90745317
3,3,4,5,5-pentamethylheptan-4-ylbenzene
CID 144815892
[(2S)-2-(methoxymethoxy)but-3-yn-2-yl]benzene
CID 124584766
[(3S)-3-ethyl-3-methylpent-4-ynyl]benzene
CID 134967754
2-chlorobutan-2-ylbenzene;ethane
CID 123404536
N-(2-phenylbut-3-yn-2-yl)octan-1-amine
CID 14715246
2-methyl-2-phenylpent-3-yn-1-ol
CID 100928293
(4,4-dimethyl-2-phenylhexan-2-yl)benzene
CID 59841354

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methylpent-1-yn-3-yl]benzene?
The IUPAC name of [(3S)-3-methylpent-1-yn-3-yl]benzene (CID 11708103) is [(3S)-3-methylpent-1-yn-3-yl]benzene.
What is the SMILES notation for [(3S)-3-methylpent-1-yn-3-yl]benzene?
The canonical SMILES for [(3S)-3-methylpent-1-yn-3-yl]benzene is C#C[C@](C)(CC)c1ccccc1.
What is the InChIKey of [(3S)-3-methylpent-1-yn-3-yl]benzene?
The InChIKey is GGKDJJXYXFHRAU-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H14/c1-4-12(3,5-2)11-9-7-6-8-10-11/h1,6-10H,5H2,2-3H3/t12-/m1/s1.
What are the key properties of [(3S)-3-methylpent-1-yn-3-yl]benzene?
[(3S)-3-methylpent-1-yn-3-yl]benzene has a molecular weight of 158.24 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methylpent-1-yn-3-yl]benzene is sourced from PubChem (CID 11708103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).