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

C18H32O4 — CID 66983850

IUPAC1-O-(4-methylpentyl) 4-O-(2-methylpropyl) cyclohexane-1,4-dicarboxylate
SMILESCC(C)CCCOC(=O)C1CCC(C(=O)OCC(C)C)CC1
InChIInChI=1S/C18H32O4/c1-13(2)6-5-11-21-17(19)15-7-9-16(10-8-15)18(20)22-12-14(3)4/h13-16H,5-12H2,1-4H3
InChIKeyGDACSKFIYKADSU-UHFFFAOYSA-N
MW312.45 g/mol
LogP3.97
Rot. Bonds8

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

1-O-(4-methylpentyl) 4-O-(2-methylpropyl) cyclohexane-1,4-dicarboxylate (PubChem CID 66983850) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 1-O-(4-methylpentyl) 4-O-(2-methylpropyl) cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-(4-methylpentyl) 4-O-(2-methylpropyl) cyclohexane-1,4-dicarboxylate
PubChem CID66983850
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name1-O-(4-methylpentyl) 4-O-(2-methylpropyl) cyclohexane-1,4-dicarboxylate
SMILESCC(C)CCCOC(=O)C1CCC(C(=O)OCC(C)C)CC1
InChIInChI=1S/C18H32O4/c1-13(2)6-5-11-21-17(19)15-7-9-16(10-8-15)18(20)22-12-14(3)4/h13-16H,5-12H2,1-4H3
InChIKeyGDACSKFIYKADSU-UHFFFAOYSA-N
XLogP3.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.97
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

4-methylpentyl cyclopropanecarboxylate
CID 550148
1-O-(11-methyldodecyl) 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate
CID 91005535
4-methylpentyl cyclopentanecarboxylate
CID 566242
2-methylpropyl cyclopropanecarboxylate
CID 549520
3-O-(6-methylheptyl) 1-O-(2-methylpropyl) cyclohexane-1,3-dicarboxylate
CID 66984433
1-O-ethyl 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate
CID 66984352
4-O-(9-methyldecyl) 1-O-undecyl cyclohexane-1,4-dicarboxylate
CID 66984273
4-O-(9-methyldecyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate
CID 66983804
4-O-(8-methylnonyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate
CID 66983845
4-O-(6-methylheptyl) 1-O-propyl cyclohexane-1,4-dicarboxylate
CID 66983668
1-O-methyl 4-O-(7-methyloctyl) cyclohexane-1,4-dicarboxylate
CID 90953819
bis(4-methylpentyl) cycloheptane-1,3-dicarboxylate
CID 172819323

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-methylpentyl) 4-O-(2-methylpropyl) cyclohexane-1,4-dicarboxylate?
The IUPAC name of 1-O-(4-methylpentyl) 4-O-(2-methylpropyl) cyclohexane-1,4-dicarboxylate (CID 66983850) is 1-O-(4-methylpentyl) 4-O-(2-methylpropyl) cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 1-O-(4-methylpentyl) 4-O-(2-methylpropyl) cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 1-O-(4-methylpentyl) 4-O-(2-methylpropyl) cyclohexane-1,4-dicarboxylate is CC(C)CCCOC(=O)C1CCC(C(=O)OCC(C)C)CC1.
What is the InChIKey of 1-O-(4-methylpentyl) 4-O-(2-methylpropyl) cyclohexane-1,4-dicarboxylate?
The InChIKey is GDACSKFIYKADSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-13(2)6-5-11-21-17(19)15-7-9-16(10-8-15)18(20)22-12-14(3)4/h13-16H,5-12H2,1-4H3.
What are the key properties of 1-O-(4-methylpentyl) 4-O-(2-methylpropyl) cyclohexane-1,4-dicarboxylate?
1-O-(4-methylpentyl) 4-O-(2-methylpropyl) cyclohexane-1,4-dicarboxylate has a molecular weight of 312.45 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-methylpentyl) 4-O-(2-methylpropyl) cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 66983850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).