1-methyl-3-[(E)-5-phenylpent-4-en-1-ynyl]benzene

C18H16 — CID 164682760

IUPAC1-methyl-3-[(E)-5-phenylpent-4-en-1-ynyl]benzene
SMILESCc1cccc(C#CC/C=C/c2ccccc2)c1
InChIInChI=1S/C18H16/c1-16-9-8-14-18(15-16)13-7-3-6-12-17-10-4-2-5-11-17/h2,4-6,8-12,14-15H,3H2,1H3/b12-6+
InChIKeyDHBWIGKSTSDTLT-WUXMJOGZSA-N
MW232.33 g/mol
LogP4.45
Rot. Bonds2

About 1-methyl-3-[(E)-5-phenylpent-4-en-1-ynyl]benzene

1-methyl-3-[(E)-5-phenylpent-4-en-1-ynyl]benzene (PubChem CID 164682760) has the molecular formula C18H16 and a molecular weight of 232.33 g/mol. Its IUPAC name is 1-methyl-3-[(E)-5-phenylpent-4-en-1-ynyl]benzene.

Molecular Properties

Compound Name1-methyl-3-[(E)-5-phenylpent-4-en-1-ynyl]benzene
PubChem CID164682760
Molecular FormulaC18H16
Molecular Weight232.33 g/mol
Exact Mass232.13
IUPAC Name1-methyl-3-[(E)-5-phenylpent-4-en-1-ynyl]benzene
SMILESCc1cccc(C#CC/C=C/c2ccccc2)c1
InChIInChI=1S/C18H16/c1-16-9-8-14-18(15-16)13-7-3-6-12-17-10-4-2-5-11-17/h2,4-6,8-12,14-15H,3H2,1H3/b12-6+
InChIKeyDHBWIGKSTSDTLT-WUXMJOGZSA-N
XLogP4.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 54.45
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

1-phenyl-4-[(E)-5-phenylpent-4-en-1-ynyl]benzene
CID 164683205
1-methyl-2-[(E)-5-phenylpent-4-en-1-ynyl]benzene
CID 164683493
3-(3-methylphenyl)prop-2-yne-1-thiol
CID 169485951
1-methyl-3-[3-[3-(3-methylphenyl)prop-2-ynoxy]prop-1-ynyl]benzene
CID 70506161
4-[(E)-5-phenylpent-1-en-4-ynyl]-2-prop-2-enylphenol
CID 164682402
1-methoxy-4-methyl-2-[(E)-3-phenylprop-2-enyl]benzene
CID 15305963
2-[3-(3-methylphenyl)prop-2-ynyl]aniline
CID 135080059
1-methyl-3-[6-(3-methylphenyl)hexa-1,3,5-triynyl]benzene
CID 58986459
benzene;but-1-enylbenzene
CID 157481332
N,N-diethyl-3-(3-methylphenyl)prop-2-yn-1-amine;hydrochloride
CID 45127578
6-(3-methylphenyl)hex-5-yn-1-amine
CID 103691725
1-methyl-3-[(E)-4-phenylbut-1-enyl]benzene
CID 102140920

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(E)-5-phenylpent-4-en-1-ynyl]benzene?
The IUPAC name of 1-methyl-3-[(E)-5-phenylpent-4-en-1-ynyl]benzene (CID 164682760) is 1-methyl-3-[(E)-5-phenylpent-4-en-1-ynyl]benzene.
What is the SMILES notation for 1-methyl-3-[(E)-5-phenylpent-4-en-1-ynyl]benzene?
The canonical SMILES for 1-methyl-3-[(E)-5-phenylpent-4-en-1-ynyl]benzene is Cc1cccc(C#CC/C=C/c2ccccc2)c1.
What is the InChIKey of 1-methyl-3-[(E)-5-phenylpent-4-en-1-ynyl]benzene?
The InChIKey is DHBWIGKSTSDTLT-WUXMJOGZSA-N. The full InChI is InChI=1S/C18H16/c1-16-9-8-14-18(15-16)13-7-3-6-12-17-10-4-2-5-11-17/h2,4-6,8-12,14-15H,3H2,1H3/b12-6+.
What are the key properties of 1-methyl-3-[(E)-5-phenylpent-4-en-1-ynyl]benzene?
1-methyl-3-[(E)-5-phenylpent-4-en-1-ynyl]benzene has a molecular weight of 232.33 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(E)-5-phenylpent-4-en-1-ynyl]benzene is sourced from PubChem (CID 164682760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).