1-but-2-enyl-2,3,4-tributylbenzene

C22H36 — CID 139617866

IUPAC1-but-2-enyl-2,3,4-tributylbenzene
SMILESCC=CCc1ccc(CCCC)c(CCCC)c1CCCC
InChIInChI=1S/C22H36/c1-5-9-13-19-17-18-20(14-10-6-2)22(16-12-8-4)21(19)15-11-7-3/h5,9,17-18H,6-8,10-16H2,1-4H3
InChIKeyQEXPGQRXSQHIHR-UHFFFAOYSA-N
MW300.53 g/mol
LogP6.83
Rot. Bonds11

About 1-but-2-enyl-2,3,4-tributylbenzene

1-but-2-enyl-2,3,4-tributylbenzene (PubChem CID 139617866) has the molecular formula C22H36 and a molecular weight of 300.53 g/mol. Its IUPAC name is 1-but-2-enyl-2,3,4-tributylbenzene.

Molecular Properties

Compound Name1-but-2-enyl-2,3,4-tributylbenzene
PubChem CID139617866
Molecular FormulaC22H36
Molecular Weight300.53 g/mol
Exact Mass300.28
IUPAC Name1-but-2-enyl-2,3,4-tributylbenzene
SMILESCC=CCc1ccc(CCCC)c(CCCC)c1CCCC
InChIInChI=1S/C22H36/c1-5-9-13-19-17-18-20(14-10-6-2)22(16-12-8-4)21(19)15-11-7-3/h5,9,17-18H,6-8,10-16H2,1-4H3
InChIKeyQEXPGQRXSQHIHR-UHFFFAOYSA-N
XLogP6.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.53
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-but-2-enyl-2,3,4-tributylbenzene 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

1,2,3,4-tetrabutylbenzene
CID 11220391
4-butyl-2-decyl-3-octylphenol
CID 66866306
2,3-dibutyl-4-nonylphenol
CID 23325139
3,4-dibutylbenzene-1,2-diamine
CID 18764845
(2,3-dihexyl-6-nonylphenyl)methanamine
CID 161402444
1-but-2-enyl-2-propylbenzene
CID 139617865
3,4-diheptyl-2-hexylphenol
CID 66866250
1,2,3-tributylbenzene;hydrate
CID 172716323
(2,3-dibutylphenyl)phosphane
CID 19901991
3,4-bis(2-aminoethyl)-2-nonylphenol
CID 160520570
tris(2,3,4-tributylphenyl) borate
CID 68718164
molybdenum;2,3,4-tri(nonyl)phenol;dihydrochloride
CID 175333196

Frequently Asked Questions

What is the IUPAC name of 1-but-2-enyl-2,3,4-tributylbenzene?
The IUPAC name of 1-but-2-enyl-2,3,4-tributylbenzene (CID 139617866) is 1-but-2-enyl-2,3,4-tributylbenzene.
What is the SMILES notation for 1-but-2-enyl-2,3,4-tributylbenzene?
The canonical SMILES for 1-but-2-enyl-2,3,4-tributylbenzene is CC=CCc1ccc(CCCC)c(CCCC)c1CCCC.
What is the InChIKey of 1-but-2-enyl-2,3,4-tributylbenzene?
The InChIKey is QEXPGQRXSQHIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36/c1-5-9-13-19-17-18-20(14-10-6-2)22(16-12-8-4)21(19)15-11-7-3/h5,9,17-18H,6-8,10-16H2,1-4H3.
What are the key properties of 1-but-2-enyl-2,3,4-tributylbenzene?
1-but-2-enyl-2,3,4-tributylbenzene has a molecular weight of 300.53 g/mol, XLogP of 6.83, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-enyl-2,3,4-tributylbenzene is sourced from PubChem (CID 139617866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).