4-O-(2-ethylhexyl) 1-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate

C20H34O4 — CID 91704262

IUPAC4-O-(2-ethylhexyl) 1-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate
SMILESCCCCC(CC)COC(=O)CCC(=O)OCC1=C(C)CCCC1
InChIInChI=1S/C20H34O4/c1-4-6-10-17(5-2)14-23-19(21)12-13-20(22)24-15-18-11-8-7-9-16(18)3/h17H,4-15H2,1-3H3
InChIKeyHCZTZWNTDLIZQI-UHFFFAOYSA-N
MW338.49 g/mol
LogP4.96
Rot. Bonds11

About 4-O-(2-ethylhexyl) 1-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate

4-O-(2-ethylhexyl) 1-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate (PubChem CID 91704262) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 4-O-(2-ethylhexyl) 1-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate.

Molecular Properties

Compound Name4-O-(2-ethylhexyl) 1-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate
PubChem CID91704262
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name4-O-(2-ethylhexyl) 1-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate
SMILESCCCCC(CC)COC(=O)CCC(=O)OCC1=C(C)CCCC1
InChIInChI=1S/C20H34O4/c1-4-6-10-17(5-2)14-23-19(21)12-13-20(22)24-15-18-11-8-7-9-16(18)3/h17H,4-15H2,1-3H3
InChIKeyHCZTZWNTDLIZQI-UHFFFAOYSA-N
XLogP4.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-O-(2-ethylhexyl) 1-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate 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

Cyclohexene-1,2-dicarboxylic acid, bis(2-ethylhexyl) ester
CID 94201
beta-Cyclolavandulyl isovalerate
CID 86075451
Succinic acid, 2-ethylhexyl geranyl ester
CID 91694825
Succinic acid, cyclohexylmethyl geranyl ester
CID 91694826
Succinic acid, 3,7-dimethyloct-6-en-1-yl pentadecyl ester
CID 91694873
Succinic acid, 3,7-dimethyloct-6-en-1-yl hexadecyl ester
CID 91695173
Succinic acid, 3,7-dimethyloct-6-en-1-yl octyl ester
CID 91697649
Succinic acid, 3,7-dimethyloct-6-en-1-yl nonyl ester
CID 91697650
Succinic acid, 3,7-dimethyloct-6-en-1-yl dodecyl ester
CID 91697651
Succinic acid, 3,7-dimethyloct-6-en-1-yl tetradecyl ester
CID 91697652
Succinic acid, 3,7-dimethyloct-6-en-1-yl heptyl ester
CID 91697724
Succinic acid, 3,7-dimethyloct-6-en-1-yl tridecyl ester
CID 91697738

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-ethylhexyl) 1-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate?
The IUPAC name of 4-O-(2-ethylhexyl) 1-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate (CID 91704262) is 4-O-(2-ethylhexyl) 1-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate.
What is the SMILES notation for 4-O-(2-ethylhexyl) 1-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate?
The canonical SMILES for 4-O-(2-ethylhexyl) 1-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate is CCCCC(CC)COC(=O)CCC(=O)OCC1=C(C)CCCC1.
What is the InChIKey of 4-O-(2-ethylhexyl) 1-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate?
The InChIKey is HCZTZWNTDLIZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-4-6-10-17(5-2)14-23-19(21)12-13-20(22)24-15-18-11-8-7-9-16(18)3/h17H,4-15H2,1-3H3.
What are the key properties of 4-O-(2-ethylhexyl) 1-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate?
4-O-(2-ethylhexyl) 1-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate has a molecular weight of 338.49 g/mol, XLogP of 4.96, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-ethylhexyl) 1-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate is sourced from PubChem (CID 91704262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).