2-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) cyclohexane-1,2-dicarboxylate

C21H36O4 — CID 91721825

IUPAC2-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) cyclohexane-1,2-dicarboxylate
SMILESCC(C)CCCOC(=O)C1CCCCC1C(=O)OCC1CCCCC1
InChIInChI=1S/C21H36O4/c1-16(2)9-8-14-24-20(22)18-12-6-7-13-19(18)21(23)25-15-17-10-4-3-5-11-17/h16-19H,3-15H2,1-2H3
InChIKeyAHBIZAPFGDVYCG-UHFFFAOYSA-N
MW352.52 g/mol
LogP4.90
Rot. Bonds8

About 2-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) cyclohexane-1,2-dicarboxylate

2-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) cyclohexane-1,2-dicarboxylate (PubChem CID 91721825) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 2-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) cyclohexane-1,2-dicarboxylate
PubChem CID91721825
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name2-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) cyclohexane-1,2-dicarboxylate
SMILESCC(C)CCCOC(=O)C1CCCCC1C(=O)OCC1CCCCC1
InChIInChI=1S/C21H36O4/c1-16(2)9-8-14-24-20(22)18-12-6-7-13-19(18)21(23)25-15-17-10-4-3-5-11-17/h16-19H,3-15H2,1-2H3
InChIKeyAHBIZAPFGDVYCG-UHFFFAOYSA-N
XLogP4.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 54.90
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

cis-1-O-butyl 2-O-(cyclohexylmethyl) (1R,2S)-cyclohexane-1,2-dicarboxylate
CID 124680446
cis-1-O-butyl 2-O-(cyclohexylmethyl) (1S,2R)-cyclohexane-1,2-dicarboxylate
CID 124680449
bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 11524680
1-O-(9-methyldecyl) 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 91227939
4-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) butanedioate
CID 91701965
6-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) hexanedioate
CID 91713284
2-O-(5-methylhexyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate
CID 66983110
4-O-(cyclopentylmethyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91698443
2-O-(5-methylhexyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984027
1-O-methyl 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 91291742
2-O-(16-methylheptadecyl) 1-O-propyl cyclohexane-1,2-dicarboxylate
CID 154246477
2-O-(10-methylundecyl) 1-O-undecyl cyclohexane-1,2-dicarboxylate
CID 66984082

Frequently Asked Questions

What is the IUPAC name of 2-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) cyclohexane-1,2-dicarboxylate?
The IUPAC name of 2-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) cyclohexane-1,2-dicarboxylate (CID 91721825) is 2-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 2-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) cyclohexane-1,2-dicarboxylate is CC(C)CCCOC(=O)C1CCCCC1C(=O)OCC1CCCCC1.
What is the InChIKey of 2-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) cyclohexane-1,2-dicarboxylate?
The InChIKey is AHBIZAPFGDVYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4/c1-16(2)9-8-14-24-20(22)18-12-6-7-13-19(18)21(23)25-15-17-10-4-3-5-11-17/h16-19H,3-15H2,1-2H3.
What are the key properties of 2-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) cyclohexane-1,2-dicarboxylate?
2-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) cyclohexane-1,2-dicarboxylate has a molecular weight of 352.52 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 91721825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).