1-O-(4-methylcyclohexyl) 3-O-octyl 2,2-dimethylpropanedioate

C20H36O4 — CID 91700847

IUPAC1-O-(4-methylcyclohexyl) 3-O-octyl 2,2-dimethylpropanedioate
SMILESCCCCCCCCOC(=O)C(C)(C)C(=O)OC1CCC(C)CC1
InChIInChI=1S/C20H36O4/c1-5-6-7-8-9-10-15-23-18(21)20(3,4)19(22)24-17-13-11-16(2)12-14-17/h16-17H,5-15H2,1-4H3
InChIKeyHRWBCZRBMZBBHC-UHFFFAOYSA-N
MW340.50 g/mol
LogP5.04
Rot. Bonds10

About 1-O-(4-methylcyclohexyl) 3-O-octyl 2,2-dimethylpropanedioate

1-O-(4-methylcyclohexyl) 3-O-octyl 2,2-dimethylpropanedioate (PubChem CID 91700847) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is 1-O-(4-methylcyclohexyl) 3-O-octyl 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-(4-methylcyclohexyl) 3-O-octyl 2,2-dimethylpropanedioate
PubChem CID91700847
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name1-O-(4-methylcyclohexyl) 3-O-octyl 2,2-dimethylpropanedioate
SMILESCCCCCCCCOC(=O)C(C)(C)C(=O)OC1CCC(C)CC1
InChIInChI=1S/C20H36O4/c1-5-6-7-8-9-10-15-23-18(21)20(3,4)19(22)24-17-13-11-16(2)12-14-17/h16-17H,5-15H2,1-4H3
InChIKeyHRWBCZRBMZBBHC-UHFFFAOYSA-N
XLogP5.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(4-methylcyclohexyl) 3-O-octyl 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-(4-methylcyclohexyl) 3-O-octyl 2,2-dimethylpropanedioate (CID 91700847) is 1-O-(4-methylcyclohexyl) 3-O-octyl 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-(4-methylcyclohexyl) 3-O-octyl 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-(4-methylcyclohexyl) 3-O-octyl 2,2-dimethylpropanedioate is CCCCCCCCOC(=O)C(C)(C)C(=O)OC1CCC(C)CC1.
What is the InChIKey of 1-O-(4-methylcyclohexyl) 3-O-octyl 2,2-dimethylpropanedioate?
The InChIKey is HRWBCZRBMZBBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4/c1-5-6-7-8-9-10-15-23-18(21)20(3,4)19(22)24-17-13-11-16(2)12-14-17/h16-17H,5-15H2,1-4H3.
What are the key properties of 1-O-(4-methylcyclohexyl) 3-O-octyl 2,2-dimethylpropanedioate?
1-O-(4-methylcyclohexyl) 3-O-octyl 2,2-dimethylpropanedioate has a molecular weight of 340.50 g/mol, XLogP of 5.04, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-methylcyclohexyl) 3-O-octyl 2,2-dimethylpropanedioate is sourced from PubChem (CID 91700847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).