[(3S)-3-ethenyl-6,6-dimethylhept-4-ynyl]benzene

C17H22 — CID 135061212

IUPAC[(3S)-3-ethenyl-6,6-dimethylhept-4-ynyl]benzene
SMILESC=C[C@@H](C#CC(C)(C)C)CCc1ccccc1
InChIInChI=1S/C17H22/c1-5-15(13-14-17(2,3)4)11-12-16-9-7-6-8-10-16/h5-10,15H,1,11-12H2,2-4H3/t15-/m1/s1
InChIKeyMMDKYJMSJCUZMF-OAHLLOKOSA-N
MW226.36 g/mol
LogP4.47
Rot. Bonds4

About [(3S)-3-ethenyl-6,6-dimethylhept-4-ynyl]benzene

[(3S)-3-ethenyl-6,6-dimethylhept-4-ynyl]benzene (PubChem CID 135061212) has the molecular formula C17H22 and a molecular weight of 226.36 g/mol. Its IUPAC name is [(3S)-3-ethenyl-6,6-dimethylhept-4-ynyl]benzene.

Molecular Properties

Compound Name[(3S)-3-ethenyl-6,6-dimethylhept-4-ynyl]benzene
PubChem CID135061212
Molecular FormulaC17H22
Molecular Weight226.36 g/mol
Exact Mass226.17
IUPAC Name[(3S)-3-ethenyl-6,6-dimethylhept-4-ynyl]benzene
SMILESC=C[C@@H](C#CC(C)(C)C)CCc1ccccc1
InChIInChI=1S/C17H22/c1-5-15(13-14-17(2,3)4)11-12-16-9-7-6-8-10-16/h5-10,15H,1,11-12H2,2-4H3/t15-/m1/s1
InChIKeyMMDKYJMSJCUZMF-OAHLLOKOSA-N
XLogP4.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-3-(2-phenylethyl)pent-4-en-1-ynyl]benzene
CID 135061979
2-(2-phenylethyl)but-3-enenitrile
CID 172991765
[(2S,5S)-5-(2-phenylethyl)hept-6-en-3-yn-2-yl]oxy-tri(propan-2-yl)silane
CID 135061213
N-[(4S)-4-(2-phenylethyl)hex-5-en-2-ynyl]benzamide
CID 155935142
(3S)-4-methyl-1-phenylhex-5-en-3-ol
CID 177392866
(4S)-4-methyl-1-phenylhex-5-en-3-ol
CID 12938739
(3R)-N-methyl-5-phenylpent-1-en-3-amine
CID 124509710
(3-tert-butyl-4,4-dimethylpentyl)benzene
CID 54223968
[(3R)-3-phenylpent-4-enyl]benzene
CID 134979381
(3-methoxy-4,4-dimethylhex-5-enyl)benzene
CID 13449105
dimethyl 2-methyl-2-(5-phenylpent-1-en-3-yl)propanedioate
CID 23661395
[(3R)-3,4,4-trimethylpentyl]benzene
CID 101039673

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-ethenyl-6,6-dimethylhept-4-ynyl]benzene?
The IUPAC name of [(3S)-3-ethenyl-6,6-dimethylhept-4-ynyl]benzene (CID 135061212) is [(3S)-3-ethenyl-6,6-dimethylhept-4-ynyl]benzene.
What is the SMILES notation for [(3S)-3-ethenyl-6,6-dimethylhept-4-ynyl]benzene?
The canonical SMILES for [(3S)-3-ethenyl-6,6-dimethylhept-4-ynyl]benzene is C=C[C@@H](C#CC(C)(C)C)CCc1ccccc1.
What is the InChIKey of [(3S)-3-ethenyl-6,6-dimethylhept-4-ynyl]benzene?
The InChIKey is MMDKYJMSJCUZMF-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H22/c1-5-15(13-14-17(2,3)4)11-12-16-9-7-6-8-10-16/h5-10,15H,1,11-12H2,2-4H3/t15-/m1/s1.
What are the key properties of [(3S)-3-ethenyl-6,6-dimethylhept-4-ynyl]benzene?
[(3S)-3-ethenyl-6,6-dimethylhept-4-ynyl]benzene has a molecular weight of 226.36 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-ethenyl-6,6-dimethylhept-4-ynyl]benzene is sourced from PubChem (CID 135061212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).