1-methyl-3-(3-pent-1-ynylphenyl)benzene

C18H18 — CID 123340302

IUPAC1-methyl-3-(3-pent-1-ynylphenyl)benzene
SMILESCCCC#Cc1cccc(-c2cccc(C)c2)c1
InChIInChI=1S/C18H18/c1-3-4-5-9-16-10-7-12-18(14-16)17-11-6-8-15(2)13-17/h6-8,10-14H,3-4H2,1-2H3
InChIKeyIZCABBMLCOUBLY-UHFFFAOYSA-N
MW234.34 g/mol
LogP4.81
Rot. Bonds2

About 1-methyl-3-(3-pent-1-ynylphenyl)benzene

1-methyl-3-(3-pent-1-ynylphenyl)benzene (PubChem CID 123340302) has the molecular formula C18H18 and a molecular weight of 234.34 g/mol. Its IUPAC name is 1-methyl-3-(3-pent-1-ynylphenyl)benzene.

Molecular Properties

Compound Name1-methyl-3-(3-pent-1-ynylphenyl)benzene
PubChem CID123340302
Molecular FormulaC18H18
Molecular Weight234.34 g/mol
Exact Mass234.14
IUPAC Name1-methyl-3-(3-pent-1-ynylphenyl)benzene
SMILESCCCC#Cc1cccc(-c2cccc(C)c2)c1
InChIInChI=1S/C18H18/c1-3-4-5-9-16-10-7-12-18(14-16)17-11-6-8-15(2)13-17/h6-8,10-14H,3-4H2,1-2H3
InChIKeyIZCABBMLCOUBLY-UHFFFAOYSA-N
XLogP4.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 54.81
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-pent-1-ynyl-3-phenylbenzene
CID 177471629
(3-pent-1-ynylphenyl)methanol
CID 11159609
1-butyl-3-pent-1-ynylbenzene
CID 145057791
6-(3-methylphenyl)hex-5-yn-1-amine
CID 103691725
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
3-pent-1-ynylbenzenesulfonamide
CID 166976243
N,N-diethyl-3-(3-methylphenyl)prop-2-yn-1-amine;hydrochloride
CID 45127578
ethane;1-methyl-3-[3-[3-(3-methylphenyl)phenyl]phenyl]benzene
CID 90845848
2-chloro-1-methyl-4-pent-1-ynylbenzene
CID 130055675
1-methyl-3-[4-(4-propylphenyl)phenyl]benzene
CID 123480159
3-(3-phenylphenyl)prop-2-yne-1-thiol
CID 169487323

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-pent-1-ynylphenyl)benzene?
The IUPAC name of 1-methyl-3-(3-pent-1-ynylphenyl)benzene (CID 123340302) is 1-methyl-3-(3-pent-1-ynylphenyl)benzene.
What is the SMILES notation for 1-methyl-3-(3-pent-1-ynylphenyl)benzene?
The canonical SMILES for 1-methyl-3-(3-pent-1-ynylphenyl)benzene is CCCC#Cc1cccc(-c2cccc(C)c2)c1.
What is the InChIKey of 1-methyl-3-(3-pent-1-ynylphenyl)benzene?
The InChIKey is IZCABBMLCOUBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18/c1-3-4-5-9-16-10-7-12-18(14-16)17-11-6-8-15(2)13-17/h6-8,10-14H,3-4H2,1-2H3.
What are the key properties of 1-methyl-3-(3-pent-1-ynylphenyl)benzene?
1-methyl-3-(3-pent-1-ynylphenyl)benzene has a molecular weight of 234.34 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-pent-1-ynylphenyl)benzene is sourced from PubChem (CID 123340302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).