1-O,2-O-dibutyl 4-O-octadecyl cyclohexane-1,2,4-tricarboxylate

C35H64O6 — CID 151068653

IUPAC1-O,2-O-dibutyl 4-O-octadecyl cyclohexane-1,2,4-tricarboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C1CCC(C(=O)OCCCC)C(C(=O)OCCCC)C1
InChIInChI=1S/C35H64O6/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-39-33(36)30-24-25-31(34(37)40-26-8-5-2)32(29-30)35(38)41-27-9-6-3/h30-32H,4-29H2,1-3H3
InChIKeyMHQVXWIXQJLVEQ-UHFFFAOYSA-N
MW580.89 g/mol
LogP9.51
Rot. Bonds26

About 1-O,2-O-dibutyl 4-O-octadecyl cyclohexane-1,2,4-tricarboxylate

1-O,2-O-dibutyl 4-O-octadecyl cyclohexane-1,2,4-tricarboxylate (PubChem CID 151068653) has the molecular formula C35H64O6 and a molecular weight of 580.89 g/mol. Its IUPAC name is 1-O,2-O-dibutyl 4-O-octadecyl cyclohexane-1,2,4-tricarboxylate.

Molecular Properties

Compound Name1-O,2-O-dibutyl 4-O-octadecyl cyclohexane-1,2,4-tricarboxylate
PubChem CID151068653
Molecular FormulaC35H64O6
Molecular Weight580.89 g/mol
Exact Mass580.47
IUPAC Name1-O,2-O-dibutyl 4-O-octadecyl cyclohexane-1,2,4-tricarboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C1CCC(C(=O)OCCCC)C(C(=O)OCCCC)C1
InChIInChI=1S/C35H64O6/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-39-33(36)30-24-25-31(34(37)40-26-8-5-2)32(29-30)35(38)41-27-9-6-3/h30-32H,4-29H2,1-3H3
InChIKeyMHQVXWIXQJLVEQ-UHFFFAOYSA-N
XLogP9.51
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.89
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,5-bis(heptoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66984693
4-decoxycarbonylcyclohexane-1,3-dicarboxylic acid
CID 151166538
4-dodecoxycarbonylcyclohexane-1,3-dicarboxylic acid
CID 151137290
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
3-O-butyl 1-O-octyl cyclohexane-1,3-dicarboxylate
CID 66983586
3-O-butyl 1-O-decyl cyclohexane-1,3-dicarboxylate
CID 66983365
hexadecyl cyclopropanecarboxylate;silver
CID 87290012
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-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate
CID 90979250
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243

Frequently Asked Questions

What is the IUPAC name of 1-O,2-O-dibutyl 4-O-octadecyl cyclohexane-1,2,4-tricarboxylate?
The IUPAC name of 1-O,2-O-dibutyl 4-O-octadecyl cyclohexane-1,2,4-tricarboxylate (CID 151068653) is 1-O,2-O-dibutyl 4-O-octadecyl cyclohexane-1,2,4-tricarboxylate.
What is the SMILES notation for 1-O,2-O-dibutyl 4-O-octadecyl cyclohexane-1,2,4-tricarboxylate?
The canonical SMILES for 1-O,2-O-dibutyl 4-O-octadecyl cyclohexane-1,2,4-tricarboxylate is CCCCCCCCCCCCCCCCCCOC(=O)C1CCC(C(=O)OCCCC)C(C(=O)OCCCC)C1.
What is the InChIKey of 1-O,2-O-dibutyl 4-O-octadecyl cyclohexane-1,2,4-tricarboxylate?
The InChIKey is MHQVXWIXQJLVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H64O6/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-39-33(36)30-24-25-31(34(37)40-26-8-5-2)32(29-30)35(38)41-27-9-6-3/h30-32H,4-29H2,1-3H3.
What are the key properties of 1-O,2-O-dibutyl 4-O-octadecyl cyclohexane-1,2,4-tricarboxylate?
1-O,2-O-dibutyl 4-O-octadecyl cyclohexane-1,2,4-tricarboxylate has a molecular weight of 580.89 g/mol, XLogP of 9.51, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,2-O-dibutyl 4-O-octadecyl cyclohexane-1,2,4-tricarboxylate is sourced from PubChem (CID 151068653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).