bis(4-ethylhexyl) cyclohexane-1,4-dicarboxylate

C24H44O4 — CID 139559591

IUPACbis(4-ethylhexyl) cyclohexane-1,4-dicarboxylate
SMILESCCC(CC)CCCOC(=O)C1CCC(C(=O)OCCCC(CC)CC)CC1
InChIInChI=1S/C24H44O4/c1-5-19(6-2)11-9-17-27-23(25)21-13-15-22(16-14-21)24(26)28-18-10-12-20(7-3)8-4/h19-22H,5-18H2,1-4H3
InChIKeyBFODLODSKVCXCM-UHFFFAOYSA-N
MW396.61 g/mol
LogP6.31
Rot. Bonds14

About bis(4-ethylhexyl) cyclohexane-1,4-dicarboxylate

bis(4-ethylhexyl) cyclohexane-1,4-dicarboxylate (PubChem CID 139559591) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is bis(4-ethylhexyl) cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(4-ethylhexyl) cyclohexane-1,4-dicarboxylate
PubChem CID139559591
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Namebis(4-ethylhexyl) cyclohexane-1,4-dicarboxylate
SMILESCCC(CC)CCCOC(=O)C1CCC(C(=O)OCCCC(CC)CC)CC1
InChIInChI=1S/C24H44O4/c1-5-19(6-2)11-9-17-27-23(25)21-13-15-22(16-14-21)24(26)28-18-10-12-20(7-3)8-4/h19-22H,5-18H2,1-4H3
InChIKeyBFODLODSKVCXCM-UHFFFAOYSA-N
XLogP6.31
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 ≤ 56.31
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

4-methylpentyl cyclopropanecarboxylate
CID 550148
1-O-(2-butoxyethyl) 4-O-(2-ethylhexyl) cyclohexane-1,4-dicarboxylate
CID 155455065
1-O-(4-methylpentyl) 4-O-(2-methylpropyl) cyclohexane-1,4-dicarboxylate
CID 66983850
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
4-methylpentyl cyclopentanecarboxylate
CID 566242
1-O-(11-methyldodecyl) 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate
CID 91005535
1-O-ethyl 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate
CID 66984352
hexadecyl cyclopropanecarboxylate;silver
CID 87290012
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-(6-methylheptyl) 1-O-propyl cyclohexane-1,4-dicarboxylate
CID 66983668

Frequently Asked Questions

What is the IUPAC name of bis(4-ethylhexyl) cyclohexane-1,4-dicarboxylate?
The IUPAC name of bis(4-ethylhexyl) cyclohexane-1,4-dicarboxylate (CID 139559591) is bis(4-ethylhexyl) cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for bis(4-ethylhexyl) cyclohexane-1,4-dicarboxylate?
The canonical SMILES for bis(4-ethylhexyl) cyclohexane-1,4-dicarboxylate is CCC(CC)CCCOC(=O)C1CCC(C(=O)OCCCC(CC)CC)CC1.
What is the InChIKey of bis(4-ethylhexyl) cyclohexane-1,4-dicarboxylate?
The InChIKey is BFODLODSKVCXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O4/c1-5-19(6-2)11-9-17-27-23(25)21-13-15-22(16-14-21)24(26)28-18-10-12-20(7-3)8-4/h19-22H,5-18H2,1-4H3.
What are the key properties of bis(4-ethylhexyl) cyclohexane-1,4-dicarboxylate?
bis(4-ethylhexyl) cyclohexane-1,4-dicarboxylate has a molecular weight of 396.61 g/mol, XLogP of 6.31, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-ethylhexyl) cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 139559591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).