2,4,5-tris(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid

C46H84O8 — CID 23444148

IUPAC2,4,5-tris(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCC(C)CCCCCCCCCOC(=O)C1CC(C(=O)OCCCCCCCCCC(C)C)C(C(=O)OCCCCCCCCCC(C)C)CC1C(=O)O
InChIInChI=1S/C46H84O8/c1-36(2)28-22-16-10-7-13-19-25-31-52-44(49)40-35-42(46(51)54-33-27-21-15-9-12-18-24-30-38(5)6)41(34-39(40)43(47)48)45(50)53-32-26-20-14-8-11-17-23-29-37(3)4/h36-42H,7-35H2,1-6H3,(H,47,48)
InChIKeyGREBHBHIDSJJIV-UHFFFAOYSA-N
MW765.17 g/mol
LogP12.29
Rot. Bonds34

About 2,4,5-tris(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid

2,4,5-tris(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 23444148) has the molecular formula C46H84O8 and a molecular weight of 765.17 g/mol. Its IUPAC name is 2,4,5-tris(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2,4,5-tris(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID23444148
Molecular FormulaC46H84O8
Molecular Weight765.17 g/mol
Exact Mass764.62
IUPAC Name2,4,5-tris(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCC(C)CCCCCCCCCOC(=O)C1CC(C(=O)OCCCCCCCCCC(C)C)C(C(=O)OCCCCCCCCCC(C)C)CC1C(=O)O
InChIInChI=1S/C46H84O8/c1-36(2)28-22-16-10-7-13-19-25-31-52-44(49)40-35-42(46(51)54-33-27-21-15-9-12-18-24-30-38(5)6)41(34-39(40)43(47)48)45(50)53-32-26-20-14-8-11-17-23-29-37(3)4/h36-42H,7-35H2,1-6H3,(H,47,48)
InChIKeyGREBHBHIDSJJIV-UHFFFAOYSA-N
XLogP12.29
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.17
LogP ≤ 512.29
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(9-methyldecoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66984685
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
bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 11524680
1-O-(9-methyldecyl) 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 91227939
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-(8-methylnonyl) 1-O-octyl cyclohexane-1,2-dicarboxylate
CID 66983566

Frequently Asked Questions

What is the IUPAC name of 2,4,5-tris(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2,4,5-tris(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid (CID 23444148) is 2,4,5-tris(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2,4,5-tris(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2,4,5-tris(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid is CC(C)CCCCCCCCCOC(=O)C1CC(C(=O)OCCCCCCCCCC(C)C)C(C(=O)OCCCCCCCCCC(C)C)CC1C(=O)O.
What is the InChIKey of 2,4,5-tris(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is GREBHBHIDSJJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H84O8/c1-36(2)28-22-16-10-7-13-19-25-31-52-44(49)40-35-42(46(51)54-33-27-21-15-9-12-18-24-30-38(5)6)41(34-39(40)43(47)48)45(50)53-32-26-20-14-8-11-17-23-29-37(3)4/h36-42H,7-35H2,1-6H3,(H,47,48).
What are the key properties of 2,4,5-tris(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid?
2,4,5-tris(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 765.17 g/mol, XLogP of 12.29, 34 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-tris(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 23444148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).