3-O-butyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate

C21H38O4 — CID 91302867

IUPAC3-O-butyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate
SMILESCCCCOC(=O)C1CCCC(C(=O)OCCCCCCC(C)C)C1
InChIInChI=1S/C21H38O4/c1-4-5-14-24-20(22)18-12-10-13-19(16-18)21(23)25-15-9-7-6-8-11-17(2)3/h17-19H,4-16H2,1-3H3
InChIKeyLATJFBMEYSZMCL-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.29
Rot. Bonds12

About 3-O-butyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate

3-O-butyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate (PubChem CID 91302867) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 3-O-butyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-butyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate
PubChem CID91302867
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name3-O-butyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate
SMILESCCCCOC(=O)C1CCCC(C(=O)OCCCCCCC(C)C)C1
InChIInChI=1S/C21H38O4/c1-4-5-14-24-20(22)18-12-10-13-19(16-18)21(23)25-15-9-7-6-8-11-17(2)3/h17-19H,4-16H2,1-3H3
InChIKeyLATJFBMEYSZMCL-UHFFFAOYSA-N
XLogP5.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.29
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-(8-methylnonyl) cyclohexane-1,3-dicarboxylate
CID 66984409
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
1-O-(6-methylheptyl) 3-O-pentyl cyclohexane-1,3-dicarboxylate
CID 66984365
3-O-decyl 1-O-(11-methyldodecyl) cyclohexane-1,3-dicarboxylate
CID 90786566
3-O-heptyl 1-O-(9-methyldecyl) cyclohexane-1,3-dicarboxylate
CID 66984313
3-O-hexyl 1-O-(5-methylhexyl) cyclohexane-1,3-dicarboxylate
CID 66983874
1-O-(7-methyloctyl) 3-O-octyl cyclohexane-1,3-dicarboxylate
CID 90824609
1-O-(4-methylpentyl) 3-O-nonyl cyclohexane-1,3-dicarboxylate
CID 66983953
3-O-heptyl 1-O-(4-methylpentyl) cyclohexane-1,3-dicarboxylate
CID 66983610
1-O-(9-methyldecyl) 3-O-propyl cyclohexane-1,3-dicarboxylate
CID 66983354
3-O-ethyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate
CID 91407609

Frequently Asked Questions

What is the IUPAC name of 3-O-butyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate?
The IUPAC name of 3-O-butyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate (CID 91302867) is 3-O-butyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for 3-O-butyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate?
The canonical SMILES for 3-O-butyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate is CCCCOC(=O)C1CCCC(C(=O)OCCCCCCC(C)C)C1.
What is the InChIKey of 3-O-butyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate?
The InChIKey is LATJFBMEYSZMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-4-5-14-24-20(22)18-12-10-13-19(16-18)21(23)25-15-9-7-6-8-11-17(2)3/h17-19H,4-16H2,1-3H3.
What are the key properties of 3-O-butyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate?
3-O-butyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate has a molecular weight of 354.53 g/mol, XLogP of 5.29, 12 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-(7-methyloctyl) cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 91302867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).