3-O-butyl 1-O-decyl cyclohexane-1,3-dicarboxylate

C22H40O4 — CID 66983365

IUPAC3-O-butyl 1-O-decyl cyclohexane-1,3-dicarboxylate
SMILESCCCCCCCCCCOC(=O)C1CCCC(C(=O)OCCCC)C1
InChIInChI=1S/C22H40O4/c1-3-5-7-8-9-10-11-12-17-26-22(24)20-15-13-14-19(18-20)21(23)25-16-6-4-2/h19-20H,3-18H2,1-2H3
InChIKeyJZDQVMFPZMVQGQ-UHFFFAOYSA-N
MW368.56 g/mol
LogP5.82
Rot. Bonds14

About 3-O-butyl 1-O-decyl cyclohexane-1,3-dicarboxylate

3-O-butyl 1-O-decyl cyclohexane-1,3-dicarboxylate (PubChem CID 66983365) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is 3-O-butyl 1-O-decyl cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-butyl 1-O-decyl cyclohexane-1,3-dicarboxylate
PubChem CID66983365
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name3-O-butyl 1-O-decyl cyclohexane-1,3-dicarboxylate
SMILESCCCCCCCCCCOC(=O)C1CCCC(C(=O)OCCCC)C1
InChIInChI=1S/C22H40O4/c1-3-5-7-8-9-10-11-12-17-26-22(24)20-15-13-14-19(18-20)21(23)25-16-6-4-2/h19-20H,3-18H2,1-2H3
InChIKeyJZDQVMFPZMVQGQ-UHFFFAOYSA-N
XLogP5.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-O-butyl 1-O-octyl cyclohexane-1,3-dicarboxylate
CID 66983586
3-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate
CID 90979250
3-O-heptyl 1-O-undecyl cyclohexane-1,3-dicarboxylate
CID 91536693
3-O-butyl 1-O-pentyl cyclohexane-1,3-dicarboxylate
CID 66984581
3-octoxycarbonylcyclohexane-1-carboxylic acid
CID 66983644
1-O-cyclopropyl 3-O-pentyl cyclohexane-1,3-dicarboxylate
CID 150741922
1-O-cyclohexyl 3-O-decyl cyclohexane-1,3-dicarboxylate
CID 66984479
dodecyl 3-hydroxycyclohexane-1-carboxylate
CID 71033477
butyl 3-acetylcyclohexane-1-carboxylate
CID 22123713
3-O-dodecyl 1-O-(8-methylnonyl) cyclohexane-1,3-dicarboxylate
CID 66983844
1-O-(6-methylheptyl) 3-O-tridecyl cyclohexane-1,3-dicarboxylate
CID 90907344
3-O-butyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate
CID 91302867

Frequently Asked Questions

What is the IUPAC name of 3-O-butyl 1-O-decyl cyclohexane-1,3-dicarboxylate?
The IUPAC name of 3-O-butyl 1-O-decyl cyclohexane-1,3-dicarboxylate (CID 66983365) is 3-O-butyl 1-O-decyl cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for 3-O-butyl 1-O-decyl cyclohexane-1,3-dicarboxylate?
The canonical SMILES for 3-O-butyl 1-O-decyl cyclohexane-1,3-dicarboxylate is CCCCCCCCCCOC(=O)C1CCCC(C(=O)OCCCC)C1.
What is the InChIKey of 3-O-butyl 1-O-decyl cyclohexane-1,3-dicarboxylate?
The InChIKey is JZDQVMFPZMVQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4/c1-3-5-7-8-9-10-11-12-17-26-22(24)20-15-13-14-19(18-20)21(23)25-16-6-4-2/h19-20H,3-18H2,1-2H3.
What are the key properties of 3-O-butyl 1-O-decyl cyclohexane-1,3-dicarboxylate?
3-O-butyl 1-O-decyl cyclohexane-1,3-dicarboxylate has a molecular weight of 368.56 g/mol, XLogP of 5.82, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-butyl 1-O-decyl cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 66983365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).