1-butyl-4-pent-4-en-2-ynylbenzene

C15H18 — CID 142720803

IUPAC1-butyl-4-pent-4-en-2-ynylbenzene
SMILESC=CC#CCc1ccc(CCCC)cc1
InChIInChI=1S/C15H18/c1-3-5-7-9-15-12-10-14(11-13-15)8-6-4-2/h3,10-13H,1,4,6,8-9H2,2H3
InChIKeyRCOYYODRXOSZND-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.76
Rot. Bonds4

About 1-butyl-4-pent-4-en-2-ynylbenzene

1-butyl-4-pent-4-en-2-ynylbenzene (PubChem CID 142720803) has the molecular formula C15H18 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-butyl-4-pent-4-en-2-ynylbenzene.

Molecular Properties

Compound Name1-butyl-4-pent-4-en-2-ynylbenzene
PubChem CID142720803
Molecular FormulaC15H18
Molecular Weight198.31 g/mol
Exact Mass198.14
IUPAC Name1-butyl-4-pent-4-en-2-ynylbenzene
SMILESC=CC#CCc1ccc(CCCC)cc1
InChIInChI=1S/C15H18/c1-3-5-7-9-15-12-10-14(11-13-15)8-6-4-2/h3,10-13H,1,4,6,8-9H2,2H3
InChIKeyRCOYYODRXOSZND-UHFFFAOYSA-N
XLogP3.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-butyl-4-pent-4-en-2-ynylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butyl-4-but-1-ynylbenzene
CID 173385360
but-1-ene;4-butyl-N-methylaniline
CID 142016759
1-butyl-4-[(4-butylphenyl)methyl]benzene
CID 57156341
1,4-bis[(4-butylphenyl)methyl]benzene
CID 58021495
1-butyl-4-nonylbenzene
CID 59545302
1-buta-2,3-dienyl-4-butylbenzene
CID 90986104
CID 57493424
CID 57493424
1-pentyl-4-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene
CID 70371623
1-butyl-4-[(E)-hex-3-enyl]benzene
CID 91565101
1-pentyl-4-prop-2-enylbenzene
CID 24721930
1-butyl-4-[2-[4-[2-[4-[2-(4-butylphenyl)ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene
CID 72534288
1-butyl-4-(2-methylbut-3-enyl)benzene
CID 83921809

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-pent-4-en-2-ynylbenzene?
The IUPAC name of 1-butyl-4-pent-4-en-2-ynylbenzene (CID 142720803) is 1-butyl-4-pent-4-en-2-ynylbenzene.
What is the SMILES notation for 1-butyl-4-pent-4-en-2-ynylbenzene?
The canonical SMILES for 1-butyl-4-pent-4-en-2-ynylbenzene is C=CC#CCc1ccc(CCCC)cc1.
What is the InChIKey of 1-butyl-4-pent-4-en-2-ynylbenzene?
The InChIKey is RCOYYODRXOSZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18/c1-3-5-7-9-15-12-10-14(11-13-15)8-6-4-2/h3,10-13H,1,4,6,8-9H2,2H3.
What are the key properties of 1-butyl-4-pent-4-en-2-ynylbenzene?
1-butyl-4-pent-4-en-2-ynylbenzene has a molecular weight of 198.31 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-pent-4-en-2-ynylbenzene is sourced from PubChem (CID 142720803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).