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

C23H42O4 — CID 91701006

IUPAC1-O-(4-methylcyclohexyl) 3-O-undecyl 2,2-dimethylpropanedioate
SMILESCCCCCCCCCCCOC(=O)C(C)(C)C(=O)OC1CCC(C)CC1
InChIInChI=1S/C23H42O4/c1-5-6-7-8-9-10-11-12-13-18-26-21(24)23(3,4)22(25)27-20-16-14-19(2)15-17-20/h19-20H,5-18H2,1-4H3
InChIKeyVZVVSRJDZXMHRK-UHFFFAOYSA-N
MW382.59 g/mol
LogP6.21
Rot. Bonds13

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

1-O-(4-methylcyclohexyl) 3-O-undecyl 2,2-dimethylpropanedioate (PubChem CID 91701006) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is 1-O-(4-methylcyclohexyl) 3-O-undecyl 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-(4-methylcyclohexyl) 3-O-undecyl 2,2-dimethylpropanedioate
PubChem CID91701006
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Name1-O-(4-methylcyclohexyl) 3-O-undecyl 2,2-dimethylpropanedioate
SMILESCCCCCCCCCCCOC(=O)C(C)(C)C(=O)OC1CCC(C)CC1
InChIInChI=1S/C23H42O4/c1-5-6-7-8-9-10-11-12-13-18-26-21(24)23(3,4)22(25)27-20-16-14-19(2)15-17-20/h19-20H,5-18H2,1-4H3
InChIKeyVZVVSRJDZXMHRK-UHFFFAOYSA-N
XLogP6.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.21
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-undecyl 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-(4-methylcyclohexyl) 3-O-undecyl 2,2-dimethylpropanedioate (CID 91701006) is 1-O-(4-methylcyclohexyl) 3-O-undecyl 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-(4-methylcyclohexyl) 3-O-undecyl 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-(4-methylcyclohexyl) 3-O-undecyl 2,2-dimethylpropanedioate is CCCCCCCCCCCOC(=O)C(C)(C)C(=O)OC1CCC(C)CC1.
What is the InChIKey of 1-O-(4-methylcyclohexyl) 3-O-undecyl 2,2-dimethylpropanedioate?
The InChIKey is VZVVSRJDZXMHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O4/c1-5-6-7-8-9-10-11-12-13-18-26-21(24)23(3,4)22(25)27-20-16-14-19(2)15-17-20/h19-20H,5-18H2,1-4H3.
What are the key properties of 1-O-(4-methylcyclohexyl) 3-O-undecyl 2,2-dimethylpropanedioate?
1-O-(4-methylcyclohexyl) 3-O-undecyl 2,2-dimethylpropanedioate has a molecular weight of 382.59 g/mol, XLogP of 6.21, 13 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-undecyl 2,2-dimethylpropanedioate is sourced from PubChem (CID 91701006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).