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

C18H32O4 — CID 91700934

IUPAC1-O-hexyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate
SMILESCCCCCCOC(=O)C(C)(C)C(=O)OC1CCC(C)CC1
InChIInChI=1S/C18H32O4/c1-5-6-7-8-13-21-16(19)18(3,4)17(20)22-15-11-9-14(2)10-12-15/h14-15H,5-13H2,1-4H3
InChIKeyKOLBZJZBYUASDY-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.26
Rot. Bonds8

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

1-O-hexyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate (PubChem CID 91700934) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 1-O-hexyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-hexyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate
PubChem CID91700934
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name1-O-hexyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate
SMILESCCCCCCOC(=O)C(C)(C)C(=O)OC1CCC(C)CC1
InChIInChI=1S/C18H32O4/c1-5-6-7-8-13-21-16(19)18(3,4)17(20)22-15-11-9-14(2)10-12-15/h14-15H,5-13H2,1-4H3
InChIKeyKOLBZJZBYUASDY-UHFFFAOYSA-N
XLogP4.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.26
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-hexyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-hexyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate (CID 91700934) is 1-O-hexyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-hexyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-hexyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate is CCCCCCOC(=O)C(C)(C)C(=O)OC1CCC(C)CC1.
What is the InChIKey of 1-O-hexyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate?
The InChIKey is KOLBZJZBYUASDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-5-6-7-8-13-21-16(19)18(3,4)17(20)22-15-11-9-14(2)10-12-15/h14-15H,5-13H2,1-4H3.
What are the key properties of 1-O-hexyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate?
1-O-hexyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate has a molecular weight of 312.45 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 3-O-(4-methylcyclohexyl) 2,2-dimethylpropanedioate is sourced from PubChem (CID 91700934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).