1-but-3-ynyl-4-propylbenzene

C13H16 — CID 57182536

IUPAC1-but-3-ynyl-4-propylbenzene
SMILESC#CCCc1ccc(CCC)cc1
InChIInChI=1S/C13H16/c1-3-5-7-13-10-8-12(6-4-2)9-11-13/h1,8-11H,4-7H2,2H3
InChIKeyZHQMUDSNTWMZEF-UHFFFAOYSA-N
MW172.27 g/mol
LogP3.20
Rot. Bonds4

About 1-but-3-ynyl-4-propylbenzene

1-but-3-ynyl-4-propylbenzene (PubChem CID 57182536) has the molecular formula C13H16 and a molecular weight of 172.27 g/mol. Its IUPAC name is 1-but-3-ynyl-4-propylbenzene.

Molecular Properties

Compound Name1-but-3-ynyl-4-propylbenzene
PubChem CID57182536
Molecular FormulaC13H16
Molecular Weight172.27 g/mol
Exact Mass172.13
IUPAC Name1-but-3-ynyl-4-propylbenzene
SMILESC#CCCc1ccc(CCC)cc1
InChIInChI=1S/C13H16/c1-3-5-7-13-10-8-12(6-4-2)9-11-13/h1,8-11H,4-7H2,2H3
InChIKeyZHQMUDSNTWMZEF-UHFFFAOYSA-N
XLogP3.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-but-3-ynyl-4-propylbenzene 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

molecular hydrogen;1-propyl-4-prop-2-ynylbenzene
CID 153330140
1-but-3-ynyl-4-ethylsulfanylbenzene
CID 83935869
1-but-3-ynoxy-4-propylbenzene
CID 63654834
1-but-3-ynyl-4-(4-methylphenyl)benzene
CID 20663125
(4-but-3-ynylphenyl)methanol
CID 23596609
1-decyl-4-hept-6-ynylbenzene
CID 91331883
1-ethyl-4-hex-5-ynylbenzene
CID 90962288
1-propyl-4-[(4-propylphenyl)methyl]benzene
CID 4064340
1-decyl-4-prop-2-ynylbenzene
CID 91445051
1-propyl-4-[4-(prop-2-ynoxymethyl)phenyl]benzene
CID 144608407
1-fluoro-4-propylbenzene
CID 2737505
1-propyl-4-[4-(4-propylphenyl)buta-1,3-diynyl]benzene
CID 14573547

Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynyl-4-propylbenzene?
The IUPAC name of 1-but-3-ynyl-4-propylbenzene (CID 57182536) is 1-but-3-ynyl-4-propylbenzene.
What is the SMILES notation for 1-but-3-ynyl-4-propylbenzene?
The canonical SMILES for 1-but-3-ynyl-4-propylbenzene is C#CCCc1ccc(CCC)cc1.
What is the InChIKey of 1-but-3-ynyl-4-propylbenzene?
The InChIKey is ZHQMUDSNTWMZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16/c1-3-5-7-13-10-8-12(6-4-2)9-11-13/h1,8-11H,4-7H2,2H3.
What are the key properties of 1-but-3-ynyl-4-propylbenzene?
1-but-3-ynyl-4-propylbenzene has a molecular weight of 172.27 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynyl-4-propylbenzene is sourced from PubChem (CID 57182536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).