1-O-decyl 3-O-(4-methylcyclohexyl) 2,2-diethylpropanedioate

C24H44O4 — CID 91700980

IUPAC1-O-decyl 3-O-(4-methylcyclohexyl) 2,2-diethylpropanedioate
SMILESCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)OC1CCC(C)CC1
InChIInChI=1S/C24H44O4/c1-5-8-9-10-11-12-13-14-19-27-22(25)24(6-2,7-3)23(26)28-21-17-15-20(4)16-18-21/h20-21H,5-19H2,1-4H3
InChIKeyAYWQDMRLOQVWCY-UHFFFAOYSA-N
MW396.61 g/mol
LogP6.60
Rot. Bonds14

About 1-O-decyl 3-O-(4-methylcyclohexyl) 2,2-diethylpropanedioate

1-O-decyl 3-O-(4-methylcyclohexyl) 2,2-diethylpropanedioate (PubChem CID 91700980) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is 1-O-decyl 3-O-(4-methylcyclohexyl) 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-decyl 3-O-(4-methylcyclohexyl) 2,2-diethylpropanedioate
PubChem CID91700980
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name1-O-decyl 3-O-(4-methylcyclohexyl) 2,2-diethylpropanedioate
SMILESCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)OC1CCC(C)CC1
InChIInChI=1S/C24H44O4/c1-5-8-9-10-11-12-13-14-19-27-22(25)24(6-2,7-3)23(26)28-21-17-15-20(4)16-18-21/h20-21H,5-19H2,1-4H3
InChIKeyAYWQDMRLOQVWCY-UHFFFAOYSA-N
XLogP6.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.60
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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Related Compounds

dioctyl 2,2-diethylpropanedioate
CID 22468237
1-O-decyl 3-O-octyl 2,2-diethylpropanedioate
CID 91707351
1-O-pentadecyl 3-O-undecyl 2,2-diethylpropanedioate
CID 91707362
1-O-dodecyl 3-O-octyl 2,2-diethylpropanedioate
CID 91706134
1-O-dodecyl 3-O-nonyl 2,2-diethylpropanedioate
CID 91707327
2-ethyl-2-hexadecoxycarbonylbutanoic acid
CID 54202097
2-ethyl-2-heptadecoxycarbonylbutanoic acid
CID 22468239
1-O-butyl 3-O-ethyl 2,2-diethylpropanedioate
CID 119025395
1-O-hexadecyl 3-O-(3-methylbutyl) 2,2-diethylpropanedioate
CID 91709081
1-O-(3-methylbutyl) 3-O-tridecyl 2,2-diethylpropanedioate
CID 91705368
1-O-(3-methylbutyl) 3-O-octadecyl 2,2-diethylpropanedioate
CID 91709082
1-O-(3-methylbutyl) 3-O-octyl 2,2-diethylpropanedioate
CID 91705470

Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 3-O-(4-methylcyclohexyl) 2,2-diethylpropanedioate?
The IUPAC name of 1-O-decyl 3-O-(4-methylcyclohexyl) 2,2-diethylpropanedioate (CID 91700980) is 1-O-decyl 3-O-(4-methylcyclohexyl) 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-decyl 3-O-(4-methylcyclohexyl) 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-decyl 3-O-(4-methylcyclohexyl) 2,2-diethylpropanedioate is CCCCCCCCCCOC(=O)C(CC)(CC)C(=O)OC1CCC(C)CC1.
What is the InChIKey of 1-O-decyl 3-O-(4-methylcyclohexyl) 2,2-diethylpropanedioate?
The InChIKey is AYWQDMRLOQVWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O4/c1-5-8-9-10-11-12-13-14-19-27-22(25)24(6-2,7-3)23(26)28-21-17-15-20(4)16-18-21/h20-21H,5-19H2,1-4H3.
What are the key properties of 1-O-decyl 3-O-(4-methylcyclohexyl) 2,2-diethylpropanedioate?
1-O-decyl 3-O-(4-methylcyclohexyl) 2,2-diethylpropanedioate has a molecular weight of 396.61 g/mol, XLogP of 6.60, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 3-O-(4-methylcyclohexyl) 2,2-diethylpropanedioate is sourced from PubChem (CID 91700980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).