4-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) butanedioate

C17H30O4 — CID 91701965

IUPAC4-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) butanedioate
SMILESCC(C)CCCOC(=O)CCC(=O)OCC1CCCCC1
InChIInChI=1S/C17H30O4/c1-14(2)7-6-12-20-16(18)10-11-17(19)21-13-15-8-4-3-5-9-15/h14-15H,3-13H2,1-2H3
InChIKeyOFGXAXLNDWXKGG-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.87
Rot. Bonds9

About 4-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) butanedioate

4-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) butanedioate (PubChem CID 91701965) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 4-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) butanedioate.

Molecular Properties

Compound Name4-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) butanedioate
PubChem CID91701965
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name4-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) butanedioate
SMILESCC(C)CCCOC(=O)CCC(=O)OCC1CCCCC1
InChIInChI=1S/C17H30O4/c1-14(2)7-6-12-20-16(18)10-11-17(19)21-13-15-8-4-3-5-9-15/h14-15H,3-13H2,1-2H3
InChIKeyOFGXAXLNDWXKGG-UHFFFAOYSA-N
XLogP3.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) hexanedioate
CID 91713284
2-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) cyclohexane-1,2-dicarboxylate
CID 91721825
4-O-(cyclopentylmethyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91698443
4-O-(cyclohexylmethyl) 1-O-(2-fluoroethyl) butanedioate
CID 91700798
1-O-(cyclohexylmethyl) 5-O-propan-2-yl pentanedioate
CID 91707082
6-O-(cyclopentylmethyl) 1-O-pentadecyl hexanedioate
CID 91713281
6-O-cyclohexyl 1-O-(7-methyloctyl) hexanedioate
CID 140963269
1-O-(2-cyclohexylethyl) 4-O-(2-methylpropyl) butanedioate
CID 91704743
1-O-(cyclohexylmethyl) 5-O-(2,4-dimethylpentan-3-yl) pentanedioate
CID 91707096
bis(4-methylpentyl) heptadecanedioate
CID 87117081
cycloheptylmethyl hexanoate
CID 54549126
4-methylpentyl 16-methylheptadecanoate
CID 118937191

Frequently Asked Questions

What is the IUPAC name of 4-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) butanedioate?
The IUPAC name of 4-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) butanedioate (CID 91701965) is 4-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) butanedioate.
What is the SMILES notation for 4-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) butanedioate?
The canonical SMILES for 4-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) butanedioate is CC(C)CCCOC(=O)CCC(=O)OCC1CCCCC1.
What is the InChIKey of 4-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) butanedioate?
The InChIKey is OFGXAXLNDWXKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-14(2)7-6-12-20-16(18)10-11-17(19)21-13-15-8-4-3-5-9-15/h14-15H,3-13H2,1-2H3.
What are the key properties of 4-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) butanedioate?
4-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) butanedioate has a molecular weight of 298.42 g/mol, XLogP of 3.87, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) butanedioate is sourced from PubChem (CID 91701965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).