2,4,5-tris(9-methyldecoxycarbonyl)cyclohexane-1-carboxylic acid

C43H78O8 — CID 66984685

IUPAC2,4,5-tris(9-methyldecoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCC(C)CCCCCCCCOC(=O)C1CC(C(=O)OCCCCCCCCC(C)C)C(C(=O)OCCCCCCCCC(C)C)CC1C(=O)O
InChIInChI=1S/C43H78O8/c1-33(2)25-19-13-7-10-16-22-28-49-41(46)37-32-39(43(48)51-30-24-18-12-9-15-21-27-35(5)6)38(31-36(37)40(44)45)42(47)50-29-23-17-11-8-14-20-26-34(3)4/h33-39H,7-32H2,1-6H3,(H,44,45)
InChIKeyQGKINPKBPGYPFM-UHFFFAOYSA-N
MW723.09 g/mol
LogP11.12
Rot. Bonds31

About 2,4,5-tris(9-methyldecoxycarbonyl)cyclohexane-1-carboxylic acid

2,4,5-tris(9-methyldecoxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 66984685) has the molecular formula C43H78O8 and a molecular weight of 723.09 g/mol. Its IUPAC name is 2,4,5-tris(9-methyldecoxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2,4,5-tris(9-methyldecoxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID66984685
Molecular FormulaC43H78O8
Molecular Weight723.09 g/mol
Exact Mass722.57
IUPAC Name2,4,5-tris(9-methyldecoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCC(C)CCCCCCCCOC(=O)C1CC(C(=O)OCCCCCCCCC(C)C)C(C(=O)OCCCCCCCCC(C)C)CC1C(=O)O
InChIInChI=1S/C43H78O8/c1-33(2)25-19-13-7-10-16-22-28-49-41(46)37-32-39(43(48)51-30-24-18-12-9-15-21-27-35(5)6)38(31-36(37)40(44)45)42(47)50-29-23-17-11-8-14-20-26-34(3)4/h33-39H,7-32H2,1-6H3,(H,44,45)
InChIKeyQGKINPKBPGYPFM-UHFFFAOYSA-N
XLogP11.12
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.09
LogP ≤ 511.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2,4,5-tris(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid
CID 23444148
1-O,2-O,4-O-tris(6-methylheptyl) 5-O-nonyl cyclohexane-1,2,4,5-tetracarboxylate
CID 152692056
2-(19-methylicosoxycarbonyl)cyclohexane-1-carboxylic acid
CID 69473603
6-(17-methyloctadecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69471280
6-(9-methyldecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69473448
1-O-(9-methyldecyl) 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 91227939
bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 11524680
4,6-bis(heptoxycarbonyl)cyclohexane-1,3-dicarboxylic acid
CID 66984559
3,4-bis(4-methylpentoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66984266
1-O-(11-methyldodecyl) 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate
CID 91005535
1-O-methyl 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 91291742
2-O-(9-methyldecyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984129

Frequently Asked Questions

What is the IUPAC name of 2,4,5-tris(9-methyldecoxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2,4,5-tris(9-methyldecoxycarbonyl)cyclohexane-1-carboxylic acid (CID 66984685) is 2,4,5-tris(9-methyldecoxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2,4,5-tris(9-methyldecoxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2,4,5-tris(9-methyldecoxycarbonyl)cyclohexane-1-carboxylic acid is CC(C)CCCCCCCCOC(=O)C1CC(C(=O)OCCCCCCCCC(C)C)C(C(=O)OCCCCCCCCC(C)C)CC1C(=O)O.
What is the InChIKey of 2,4,5-tris(9-methyldecoxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is QGKINPKBPGYPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H78O8/c1-33(2)25-19-13-7-10-16-22-28-49-41(46)37-32-39(43(48)51-30-24-18-12-9-15-21-27-35(5)6)38(31-36(37)40(44)45)42(47)50-29-23-17-11-8-14-20-26-34(3)4/h33-39H,7-32H2,1-6H3,(H,44,45).
What are the key properties of 2,4,5-tris(9-methyldecoxycarbonyl)cyclohexane-1-carboxylic acid?
2,4,5-tris(9-methyldecoxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 723.09 g/mol, XLogP of 11.12, 31 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-tris(9-methyldecoxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66984685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).