4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate

C26H48O4 — CID 66984073

IUPAC4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
SMILESCCCCCCCCCCOC(=O)C1CCC(C(=O)OCCCCCCCC)CC1
InChIInChI=1S/C26H48O4/c1-3-5-7-9-11-12-14-16-22-30-26(28)24-19-17-23(18-20-24)25(27)29-21-15-13-10-8-6-4-2/h23-24H,3-22H2,1-2H3
InChIKeyFTUXTKOSOCCJOA-UHFFFAOYSA-N
MW424.67 g/mol
LogP7.38
Rot. Bonds18

About 4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate

4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate (PubChem CID 66984073) has the molecular formula C26H48O4 and a molecular weight of 424.67 g/mol. Its IUPAC name is 4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
PubChem CID66984073
Molecular FormulaC26H48O4
Molecular Weight424.67 g/mol
Exact Mass424.36
IUPAC Name4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
SMILESCCCCCCCCCCOC(=O)C1CCC(C(=O)OCCCCCCCC)CC1
InChIInChI=1S/C26H48O4/c1-3-5-7-9-11-12-14-16-22-30-26(28)24-19-17-23(18-20-24)25(27)29-21-15-13-10-8-6-4-2/h23-24H,3-22H2,1-2H3
InChIKeyFTUXTKOSOCCJOA-UHFFFAOYSA-N
XLogP7.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 57.38
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

pentadecyl cyclopropanecarboxylate
CID 560133
hexadecyl cyclopropanecarboxylate;silver
CID 87290012
4-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983917
4-heptoxycarbonylcyclohexane-1-carboxylic acid
CID 66984396
4-tridecoxycarbonylcyclohexane-1-carboxylic acid
CID 141262604
nonyl cyclopentanecarboxylate
CID 575427
4-O-propan-2-yl 1-O-undecyl cyclohexane-1,4-dicarboxylate
CID 90870155
4-O-(9-methyldecyl) 1-O-undecyl cyclohexane-1,4-dicarboxylate
CID 66984273
4-O-(9-methyldecyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate
CID 66983804
4-O-propan-2-yl 1-O-tridecyl cyclohexane-1,4-dicarboxylate
CID 91412233
4-O-(8-methylnonyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate
CID 66983845
4-O-tert-butyl 1-O-dodecyl cyclohexane-1,4-dicarboxylate
CID 66983847

Frequently Asked Questions

What is the IUPAC name of 4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate (CID 66984073) is 4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate is CCCCCCCCCCOC(=O)C1CCC(C(=O)OCCCCCCCC)CC1.
What is the InChIKey of 4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate?
The InChIKey is FTUXTKOSOCCJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O4/c1-3-5-7-9-11-12-14-16-22-30-26(28)24-19-17-23(18-20-24)25(27)29-21-15-13-10-8-6-4-2/h23-24H,3-22H2,1-2H3.
What are the key properties of 4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate?
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate has a molecular weight of 424.67 g/mol, XLogP of 7.38, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 66984073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).