3-butyl-4-hex-1-ynyl-1,2-dimethyl-5-phenylbenzene

C24H30 — CID 15326872

IUPAC3-butyl-4-hex-1-ynyl-1,2-dimethyl-5-phenylbenzene
SMILESCCCCC#Cc1c(-c2ccccc2)cc(C)c(C)c1CCCC
InChIInChI=1S/C24H30/c1-5-7-9-13-17-23-22(16-8-6-2)20(4)19(3)18-24(23)21-14-11-10-12-15-21/h10-12,14-15,18H,5-9,16H2,1-4H3
InChIKeyHFNCLJPMDKZKGH-UHFFFAOYSA-N
MW318.50 g/mol
LogP6.85
Rot. Bonds6

About 3-butyl-4-hex-1-ynyl-1,2-dimethyl-5-phenylbenzene

3-butyl-4-hex-1-ynyl-1,2-dimethyl-5-phenylbenzene (PubChem CID 15326872) has the molecular formula C24H30 and a molecular weight of 318.50 g/mol. Its IUPAC name is 3-butyl-4-hex-1-ynyl-1,2-dimethyl-5-phenylbenzene.

Molecular Properties

Compound Name3-butyl-4-hex-1-ynyl-1,2-dimethyl-5-phenylbenzene
PubChem CID15326872
Molecular FormulaC24H30
Molecular Weight318.50 g/mol
Exact Mass318.23
IUPAC Name3-butyl-4-hex-1-ynyl-1,2-dimethyl-5-phenylbenzene
SMILESCCCCC#Cc1c(-c2ccccc2)cc(C)c(C)c1CCCC
InChIInChI=1S/C24H30/c1-5-7-9-13-17-23-22(16-8-6-2)20(4)19(3)18-24(23)21-14-11-10-12-15-21/h10-12,14-15,18H,5-9,16H2,1-4H3
InChIKeyHFNCLJPMDKZKGH-UHFFFAOYSA-N
XLogP6.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-3-hex-1-ynyl-2-phenyl-5,6,7,8,9,10,11,12,13,14-decahydrobenzo[12]annulene
CID 10670225
1-butyl-5-(diphenylphosphorylmethyl)-2-hex-1-ynyl-3-phenylbenzene
CID 11027548
1-butyl-5-(diphenylphosphorylmethyl)-2-hex-1-ynyl-3-(4-methoxyphenyl)benzene
CID 10907591
3-butyl-2-methyl-4-phenylphenol
CID 68552702
1,2-dibutyl-3,5-diphenylbenzene
CID 174699980
1-butyl-3-hexyl-2-hex-1-ynyl-5-methylbenzene
CID 11109766
5-butyl-4-methyl-3-phenyl-1,2-oxazole;(NZ)-N-(1-phenylhept-2-ynylidene)hydroxylamine
CID 172953558
1,4-bis(hexadec-1-ynyl)-2-methylnaphthalene
CID 169050282
1-hept-1-ynyl-2,3-dimethylbenzene
CID 146003227
2,5-dibutyl-3-phenylphenol
CID 122215941
1,3-dibutyl-2-ethyl-4-(4-phenylphenyl)benzene
CID 150071734
2-butyl-3-methyl-4-phenylbenzoic acid
CID 175125661

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-hex-1-ynyl-1,2-dimethyl-5-phenylbenzene?
The IUPAC name of 3-butyl-4-hex-1-ynyl-1,2-dimethyl-5-phenylbenzene (CID 15326872) is 3-butyl-4-hex-1-ynyl-1,2-dimethyl-5-phenylbenzene.
What is the SMILES notation for 3-butyl-4-hex-1-ynyl-1,2-dimethyl-5-phenylbenzene?
The canonical SMILES for 3-butyl-4-hex-1-ynyl-1,2-dimethyl-5-phenylbenzene is CCCCC#Cc1c(-c2ccccc2)cc(C)c(C)c1CCCC.
What is the InChIKey of 3-butyl-4-hex-1-ynyl-1,2-dimethyl-5-phenylbenzene?
The InChIKey is HFNCLJPMDKZKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30/c1-5-7-9-13-17-23-22(16-8-6-2)20(4)19(3)18-24(23)21-14-11-10-12-15-21/h10-12,14-15,18H,5-9,16H2,1-4H3.
What are the key properties of 3-butyl-4-hex-1-ynyl-1,2-dimethyl-5-phenylbenzene?
3-butyl-4-hex-1-ynyl-1,2-dimethyl-5-phenylbenzene has a molecular weight of 318.50 g/mol, XLogP of 6.85, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-hex-1-ynyl-1,2-dimethyl-5-phenylbenzene is sourced from PubChem (CID 15326872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).