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

C21H38O4 — CID 91700848

IUPAC1-O-(4-methylcyclohexyl) 3-O-nonyl 2,2-dimethylpropanedioate
SMILESCCCCCCCCCOC(=O)C(C)(C)C(=O)OC1CCC(C)CC1
InChIInChI=1S/C21H38O4/c1-5-6-7-8-9-10-11-16-24-19(22)21(3,4)20(23)25-18-14-12-17(2)13-15-18/h17-18H,5-16H2,1-4H3
InChIKeyJIQNHCVCQGPNRL-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.43
Rot. Bonds11

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

1-O-(4-methylcyclohexyl) 3-O-nonyl 2,2-dimethylpropanedioate (PubChem CID 91700848) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 1-O-(4-methylcyclohexyl) 3-O-nonyl 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-(4-methylcyclohexyl) 3-O-nonyl 2,2-dimethylpropanedioate
PubChem CID91700848
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name1-O-(4-methylcyclohexyl) 3-O-nonyl 2,2-dimethylpropanedioate
SMILESCCCCCCCCCOC(=O)C(C)(C)C(=O)OC1CCC(C)CC1
InChIInChI=1S/C21H38O4/c1-5-6-7-8-9-10-11-16-24-19(22)21(3,4)20(23)25-18-14-12-17(2)13-15-18/h17-18H,5-16H2,1-4H3
InChIKeyJIQNHCVCQGPNRL-UHFFFAOYSA-N
XLogP5.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.43
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-nonyl 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-(4-methylcyclohexyl) 3-O-nonyl 2,2-dimethylpropanedioate (CID 91700848) is 1-O-(4-methylcyclohexyl) 3-O-nonyl 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-(4-methylcyclohexyl) 3-O-nonyl 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-(4-methylcyclohexyl) 3-O-nonyl 2,2-dimethylpropanedioate is CCCCCCCCCOC(=O)C(C)(C)C(=O)OC1CCC(C)CC1.
What is the InChIKey of 1-O-(4-methylcyclohexyl) 3-O-nonyl 2,2-dimethylpropanedioate?
The InChIKey is JIQNHCVCQGPNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-5-6-7-8-9-10-11-16-24-19(22)21(3,4)20(23)25-18-14-12-17(2)13-15-18/h17-18H,5-16H2,1-4H3.
What are the key properties of 1-O-(4-methylcyclohexyl) 3-O-nonyl 2,2-dimethylpropanedioate?
1-O-(4-methylcyclohexyl) 3-O-nonyl 2,2-dimethylpropanedioate has a molecular weight of 354.53 g/mol, XLogP of 5.43, 11 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-nonyl 2,2-dimethylpropanedioate is sourced from PubChem (CID 91700848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).