[(3S)-3-(2-phenylethyl)pent-4-en-1-ynyl]benzene

C19H18 — CID 135061979

IUPAC[(3S)-3-(2-phenylethyl)pent-4-en-1-ynyl]benzene
SMILESC=C[C@@H](C#Cc1ccccc1)CCc1ccccc1
InChIInChI=1S/C19H18/c1-2-17(13-15-18-9-5-3-6-10-18)14-16-19-11-7-4-8-12-19/h2-12,17H,1,13,15H2/t17-/m1/s1
InChIKeyZNTXMIZZWHPFBH-QGZVFWFLSA-N
MW246.35 g/mol
LogP4.47
Rot. Bonds4

About [(3S)-3-(2-phenylethyl)pent-4-en-1-ynyl]benzene

[(3S)-3-(2-phenylethyl)pent-4-en-1-ynyl]benzene (PubChem CID 135061979) has the molecular formula C19H18 and a molecular weight of 246.35 g/mol. Its IUPAC name is [(3S)-3-(2-phenylethyl)pent-4-en-1-ynyl]benzene.

Molecular Properties

Compound Name[(3S)-3-(2-phenylethyl)pent-4-en-1-ynyl]benzene
PubChem CID135061979
Molecular FormulaC19H18
Molecular Weight246.35 g/mol
Exact Mass246.14
IUPAC Name[(3S)-3-(2-phenylethyl)pent-4-en-1-ynyl]benzene
SMILESC=C[C@@H](C#Cc1ccccc1)CCc1ccccc1
InChIInChI=1S/C19H18/c1-2-17(13-15-18-9-5-3-6-10-18)14-16-19-11-7-4-8-12-19/h2-12,17H,1,13,15H2/t17-/m1/s1
InChIKeyZNTXMIZZWHPFBH-QGZVFWFLSA-N
XLogP4.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
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-ethenyl-6,6-dimethylhept-4-ynyl]benzene
CID 135061212
2-(2-phenylethyl)but-3-enenitrile
CID 172991765
(3S)-1,5-diphenylpent-1-yn-3-ol
CID 54756336
[(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
1-methoxy-4-[[(3R)-3-(2-phenylethynyl)pent-4-enoxy]methyl]benzene
CID 134960594
1-(1,5-diphenylpent-1-yn-3-yl)pyrrolidine
CID 142730750
[(3R)-3-phenylpent-4-enyl]benzene
CID 134979381
2-ethenyl-3-methyl-5-phenylpentan-1-ol
CID 129208620
3-ethenyl-6-phenylhexane-1,4-diol
CID 10513125
(3S)-4-methyl-1-phenylhex-5-en-3-ol
CID 177392866
N,N-dimethyl-5-phenylpent-1-en-4-yn-3-amine
CID 11206216

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(2-phenylethyl)pent-4-en-1-ynyl]benzene?
The IUPAC name of [(3S)-3-(2-phenylethyl)pent-4-en-1-ynyl]benzene (CID 135061979) is [(3S)-3-(2-phenylethyl)pent-4-en-1-ynyl]benzene.
What is the SMILES notation for [(3S)-3-(2-phenylethyl)pent-4-en-1-ynyl]benzene?
The canonical SMILES for [(3S)-3-(2-phenylethyl)pent-4-en-1-ynyl]benzene is C=C[C@@H](C#Cc1ccccc1)CCc1ccccc1.
What is the InChIKey of [(3S)-3-(2-phenylethyl)pent-4-en-1-ynyl]benzene?
The InChIKey is ZNTXMIZZWHPFBH-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H18/c1-2-17(13-15-18-9-5-3-6-10-18)14-16-19-11-7-4-8-12-19/h2-12,17H,1,13,15H2/t17-/m1/s1.
What are the key properties of [(3S)-3-(2-phenylethyl)pent-4-en-1-ynyl]benzene?
[(3S)-3-(2-phenylethyl)pent-4-en-1-ynyl]benzene has a molecular weight of 246.35 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-(2-phenylethyl)pent-4-en-1-ynyl]benzene is sourced from PubChem (CID 135061979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).