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

C22H40O4 — CID 91701005

IUPAC1-O-decyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate
SMILESCCCCCCCCCCOC(=O)C(C)(C)C(=O)OC1CCC(C)CC1
InChIInChI=1S/C22H40O4/c1-5-6-7-8-9-10-11-12-17-25-20(23)22(3,4)21(24)26-19-15-13-18(2)14-16-19/h18-19H,5-17H2,1-4H3
InChIKeyFLRGZQGFCSBNAF-UHFFFAOYSA-N
MW368.56 g/mol
LogP5.82
Rot. Bonds12

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

1-O-decyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate (PubChem CID 91701005) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is 1-O-decyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-decyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate
PubChem CID91701005
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name1-O-decyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate
SMILESCCCCCCCCCCOC(=O)C(C)(C)C(=O)OC1CCC(C)CC1
InChIInChI=1S/C22H40O4/c1-5-6-7-8-9-10-11-12-17-25-20(23)22(3,4)21(24)26-19-15-13-18(2)14-16-19/h18-19H,5-17H2,1-4H3
InChIKeyFLRGZQGFCSBNAF-UHFFFAOYSA-N
XLogP5.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.82
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-decyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-decyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate (CID 91701005) is 1-O-decyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-decyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-decyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate is CCCCCCCCCCOC(=O)C(C)(C)C(=O)OC1CCC(C)CC1.
What is the InChIKey of 1-O-decyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate?
The InChIKey is FLRGZQGFCSBNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4/c1-5-6-7-8-9-10-11-12-17-25-20(23)22(3,4)21(24)26-19-15-13-18(2)14-16-19/h18-19H,5-17H2,1-4H3.
What are the key properties of 1-O-decyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate?
1-O-decyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate has a molecular weight of 368.56 g/mol, XLogP of 5.82, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate is sourced from PubChem (CID 91701005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).