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

C17H30O4 — CID 91700845

IUPAC1-O-(4-methylcyclohexyl) 3-O-pentyl 2,2-dimethylpropanedioate
SMILESCCCCCOC(=O)C(C)(C)C(=O)OC1CCC(C)CC1
InChIInChI=1S/C17H30O4/c1-5-6-7-12-20-15(18)17(3,4)16(19)21-14-10-8-13(2)9-11-14/h13-14H,5-12H2,1-4H3
InChIKeyJZHWLWJOWPBOKY-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.87
Rot. Bonds7

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

1-O-(4-methylcyclohexyl) 3-O-pentyl 2,2-dimethylpropanedioate (PubChem CID 91700845) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 1-O-(4-methylcyclohexyl) 3-O-pentyl 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-(4-methylcyclohexyl) 3-O-pentyl 2,2-dimethylpropanedioate
PubChem CID91700845
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name1-O-(4-methylcyclohexyl) 3-O-pentyl 2,2-dimethylpropanedioate
SMILESCCCCCOC(=O)C(C)(C)C(=O)OC1CCC(C)CC1
InChIInChI=1S/C17H30O4/c1-5-6-7-12-20-15(18)17(3,4)16(19)21-14-10-8-13(2)9-11-14/h13-14H,5-12H2,1-4H3
InChIKeyJZHWLWJOWPBOKY-UHFFFAOYSA-N
XLogP3.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.87
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-pentyl 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-(4-methylcyclohexyl) 3-O-pentyl 2,2-dimethylpropanedioate (CID 91700845) is 1-O-(4-methylcyclohexyl) 3-O-pentyl 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-(4-methylcyclohexyl) 3-O-pentyl 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-(4-methylcyclohexyl) 3-O-pentyl 2,2-dimethylpropanedioate is CCCCCOC(=O)C(C)(C)C(=O)OC1CCC(C)CC1.
What is the InChIKey of 1-O-(4-methylcyclohexyl) 3-O-pentyl 2,2-dimethylpropanedioate?
The InChIKey is JZHWLWJOWPBOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-5-6-7-12-20-15(18)17(3,4)16(19)21-14-10-8-13(2)9-11-14/h13-14H,5-12H2,1-4H3.
What are the key properties of 1-O-(4-methylcyclohexyl) 3-O-pentyl 2,2-dimethylpropanedioate?
1-O-(4-methylcyclohexyl) 3-O-pentyl 2,2-dimethylpropanedioate has a molecular weight of 298.42 g/mol, XLogP of 3.87, 7 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-pentyl 2,2-dimethylpropanedioate is sourced from PubChem (CID 91700845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).