1,3-diethylbenzene;2,4,4-trimethylpent-1-ene

C18H30 — CID 170590525

IUPAC1,3-diethylbenzene;2,4,4-trimethylpent-1-ene
SMILESC=C(C)CC(C)(C)C.CCc1cccc(CC)c1
InChIInChI=1S/C10H14.C8H16/c1-3-9-6-5-7-10(4-2)8-9;1-7(2)6-8(3,4)5/h5-8H,3-4H2,1-2H3;1,6H2,2-5H3
InChIKeyCGZBYODGPPSAJC-UHFFFAOYSA-N
MW246.44 g/mol
LogP5.81
Rot. Bonds3

About 1,3-diethylbenzene;2,4,4-trimethylpent-1-ene

1,3-diethylbenzene;2,4,4-trimethylpent-1-ene (PubChem CID 170590525) has the molecular formula C18H30 and a molecular weight of 246.44 g/mol. Its IUPAC name is 1,3-diethylbenzene;2,4,4-trimethylpent-1-ene.

Molecular Properties

Compound Name1,3-diethylbenzene;2,4,4-trimethylpent-1-ene
PubChem CID170590525
Molecular FormulaC18H30
Molecular Weight246.44 g/mol
Exact Mass246.23
IUPAC Name1,3-diethylbenzene;2,4,4-trimethylpent-1-ene
SMILESC=C(C)CC(C)(C)C.CCc1cccc(CC)c1
InChIInChI=1S/C10H14.C8H16/c1-3-9-6-5-7-10(4-2)8-9;1-7(2)6-8(3,4)5/h5-8H,3-4H2,1-2H3;1,6H2,2-5H3
InChIKeyCGZBYODGPPSAJC-UHFFFAOYSA-N
XLogP5.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.44
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,3-diethylbenzene;2,4,4-trimethylpent-1-ene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-diethylbenzene;2,4,4-trimethylpent-1-ene?
The IUPAC name of 1,3-diethylbenzene;2,4,4-trimethylpent-1-ene (CID 170590525) is 1,3-diethylbenzene;2,4,4-trimethylpent-1-ene.
What is the SMILES notation for 1,3-diethylbenzene;2,4,4-trimethylpent-1-ene?
The canonical SMILES for 1,3-diethylbenzene;2,4,4-trimethylpent-1-ene is C=C(C)CC(C)(C)C.CCc1cccc(CC)c1.
What is the InChIKey of 1,3-diethylbenzene;2,4,4-trimethylpent-1-ene?
The InChIKey is CGZBYODGPPSAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.C8H16/c1-3-9-6-5-7-10(4-2)8-9;1-7(2)6-8(3,4)5/h5-8H,3-4H2,1-2H3;1,6H2,2-5H3.
What are the key properties of 1,3-diethylbenzene;2,4,4-trimethylpent-1-ene?
1,3-diethylbenzene;2,4,4-trimethylpent-1-ene has a molecular weight of 246.44 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethylbenzene;2,4,4-trimethylpent-1-ene is sourced from PubChem (CID 170590525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).