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

C19H34O4 — CID 91700846

IUPAC1-O-heptyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate
SMILESCCCCCCCOC(=O)C(C)(C)C(=O)OC1CCC(C)CC1
InChIInChI=1S/C19H34O4/c1-5-6-7-8-9-14-22-17(20)19(3,4)18(21)23-16-12-10-15(2)11-13-16/h15-16H,5-14H2,1-4H3
InChIKeyFIJNKZQKLJVWSE-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.65
Rot. Bonds9

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

1-O-heptyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate (PubChem CID 91700846) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 1-O-heptyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-heptyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate
PubChem CID91700846
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name1-O-heptyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate
SMILESCCCCCCCOC(=O)C(C)(C)C(=O)OC1CCC(C)CC1
InChIInChI=1S/C19H34O4/c1-5-6-7-8-9-14-22-17(20)19(3,4)18(21)23-16-12-10-15(2)11-13-16/h15-16H,5-14H2,1-4H3
InChIKeyFIJNKZQKLJVWSE-UHFFFAOYSA-N
XLogP4.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.65
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-heptyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-heptyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate (CID 91700846) is 1-O-heptyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-heptyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-heptyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate is CCCCCCCOC(=O)C(C)(C)C(=O)OC1CCC(C)CC1.
What is the InChIKey of 1-O-heptyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate?
The InChIKey is FIJNKZQKLJVWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-5-6-7-8-9-14-22-17(20)19(3,4)18(21)23-16-12-10-15(2)11-13-16/h15-16H,5-14H2,1-4H3.
What are the key properties of 1-O-heptyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate?
1-O-heptyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate has a molecular weight of 326.48 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate is sourced from PubChem (CID 91700846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).