bis(4-methylpentyl) 2,3-dicyclohexylbutanedioate

C28H50O4 — CID 141183433

IUPACbis(4-methylpentyl) 2,3-dicyclohexylbutanedioate
SMILESCC(C)CCCOC(=O)C(C1CCCCC1)C(C(=O)OCCCC(C)C)C1CCCCC1
InChIInChI=1S/C28H50O4/c1-21(2)13-11-19-31-27(29)25(23-15-7-5-8-16-23)26(24-17-9-6-10-18-24)28(30)32-20-12-14-22(3)4/h21-26H,5-20H2,1-4H3
InChIKeyYTDFLQZTNGOEPH-UHFFFAOYSA-N
MW450.70 g/mol
LogP7.34
Rot. Bonds13

About bis(4-methylpentyl) 2,3-dicyclohexylbutanedioate

bis(4-methylpentyl) 2,3-dicyclohexylbutanedioate (PubChem CID 141183433) has the molecular formula C28H50O4 and a molecular weight of 450.70 g/mol. Its IUPAC name is bis(4-methylpentyl) 2,3-dicyclohexylbutanedioate.

Molecular Properties

Compound Namebis(4-methylpentyl) 2,3-dicyclohexylbutanedioate
PubChem CID141183433
Molecular FormulaC28H50O4
Molecular Weight450.70 g/mol
Exact Mass450.37
IUPAC Namebis(4-methylpentyl) 2,3-dicyclohexylbutanedioate
SMILESCC(C)CCCOC(=O)C(C1CCCCC1)C(C(=O)OCCCC(C)C)C1CCCCC1
InChIInChI=1S/C28H50O4/c1-21(2)13-11-19-31-27(29)25(23-15-7-5-8-16-23)26(24-17-9-6-10-18-24)28(30)32-20-12-14-22(3)4/h21-26H,5-20H2,1-4H3
InChIKeyYTDFLQZTNGOEPH-UHFFFAOYSA-N
XLogP7.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.70
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(4-methylpentyl) 2,3-dicyclohexylbutanedioate 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

bis(6-methylheptyl) 2-cyclohexylbutanedioate
CID 174469557
4-methylpentyl cyclopentanecarboxylate
CID 566242
diethyl 2-cyclohexyl-3-cyclopentylbutanedioate
CID 22241844
1-O-ethyl 3-O-(6-methylheptyl) 2-cyclopentylpropanedioate
CID 174749012
bis(6-methylheptyl) 2-cyclopentylbutanedioate
CID 174958515
bis(4-methylpentyl) cycloheptane-1,3-dicarboxylate
CID 172819323
[2-(4-methylpentoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate
CID 23066370
4-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) butanedioate
CID 91701965
4-methylpentyl cyclopropanecarboxylate
CID 550148
2-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) cyclohexane-1,2-dicarboxylate
CID 91721825
6-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) hexanedioate
CID 91713284
bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 11524680

Frequently Asked Questions

What is the IUPAC name of bis(4-methylpentyl) 2,3-dicyclohexylbutanedioate?
The IUPAC name of bis(4-methylpentyl) 2,3-dicyclohexylbutanedioate (CID 141183433) is bis(4-methylpentyl) 2,3-dicyclohexylbutanedioate.
What is the SMILES notation for bis(4-methylpentyl) 2,3-dicyclohexylbutanedioate?
The canonical SMILES for bis(4-methylpentyl) 2,3-dicyclohexylbutanedioate is CC(C)CCCOC(=O)C(C1CCCCC1)C(C(=O)OCCCC(C)C)C1CCCCC1.
What is the InChIKey of bis(4-methylpentyl) 2,3-dicyclohexylbutanedioate?
The InChIKey is YTDFLQZTNGOEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O4/c1-21(2)13-11-19-31-27(29)25(23-15-7-5-8-16-23)26(24-17-9-6-10-18-24)28(30)32-20-12-14-22(3)4/h21-26H,5-20H2,1-4H3.
What are the key properties of bis(4-methylpentyl) 2,3-dicyclohexylbutanedioate?
bis(4-methylpentyl) 2,3-dicyclohexylbutanedioate has a molecular weight of 450.70 g/mol, XLogP of 7.34, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylpentyl) 2,3-dicyclohexylbutanedioate is sourced from PubChem (CID 141183433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).