1-butyl-3-pent-1-ynylbenzene

C15H20 — CID 145057791

IUPAC1-butyl-3-pent-1-ynylbenzene
SMILESCCCC#Cc1cccc(CCCC)c1
InChIInChI=1S/C15H20/c1-3-5-7-10-15-12-8-11-14(13-15)9-6-4-2/h8,11-13H,3-6,9H2,1-2H3
InChIKeyYIEXTDMLUZBZFF-UHFFFAOYSA-N
MW200.32 g/mol
LogP4.18
Rot. Bonds4

About 1-butyl-3-pent-1-ynylbenzene

1-butyl-3-pent-1-ynylbenzene (PubChem CID 145057791) has the molecular formula C15H20 and a molecular weight of 200.32 g/mol. Its IUPAC name is 1-butyl-3-pent-1-ynylbenzene.

Molecular Properties

Compound Name1-butyl-3-pent-1-ynylbenzene
PubChem CID145057791
Molecular FormulaC15H20
Molecular Weight200.32 g/mol
Exact Mass200.16
IUPAC Name1-butyl-3-pent-1-ynylbenzene
SMILESCCCC#Cc1cccc(CCCC)c1
InChIInChI=1S/C15H20/c1-3-5-7-10-15-12-8-11-14(13-15)9-6-4-2/h8,11-13H,3-6,9H2,1-2H3
InChIKeyYIEXTDMLUZBZFF-UHFFFAOYSA-N
XLogP4.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 54.18
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

(3-pent-1-ynylphenyl)methanol
CID 11159609
1-butyl-3-(2-phenylethynyl)benzene
CID 139636204
4-[3-(butylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 54974433
N-ethyl-3-(3-propylphenyl)prop-2-yn-1-amine
CID 114498011
5-[3-(5-hydroxypentyl)phenyl]pentan-1-ol;5-[3-(5-hydroxypent-1-ynyl)phenyl]pent-4-yn-1-ol
CID 160707879
1-pent-1-ynyl-3-phenylbenzene
CID 177471629
1-but-3-enyl-4-[2-(3-butylphenyl)ethynyl]benzene
CID 174432880
1-chloro-4-[2-(3-hexylphenyl)ethynyl]benzene
CID 174446614
3-hex-1-ynylbenzonitrile
CID 86099197
1-bromo-3-hex-1-ynylbenzene
CID 101374896
1-methyl-3-(3-pent-1-ynylphenyl)benzene
CID 123340302
4-[3-[[methyl(propyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 54969699

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-pent-1-ynylbenzene?
The IUPAC name of 1-butyl-3-pent-1-ynylbenzene (CID 145057791) is 1-butyl-3-pent-1-ynylbenzene.
What is the SMILES notation for 1-butyl-3-pent-1-ynylbenzene?
The canonical SMILES for 1-butyl-3-pent-1-ynylbenzene is CCCC#Cc1cccc(CCCC)c1.
What is the InChIKey of 1-butyl-3-pent-1-ynylbenzene?
The InChIKey is YIEXTDMLUZBZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20/c1-3-5-7-10-15-12-8-11-14(13-15)9-6-4-2/h8,11-13H,3-6,9H2,1-2H3.
What are the key properties of 1-butyl-3-pent-1-ynylbenzene?
1-butyl-3-pent-1-ynylbenzene has a molecular weight of 200.32 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-pent-1-ynylbenzene is sourced from PubChem (CID 145057791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).