2-(19-methylicosoxycarbonyl)cyclohexane-1-carboxylic acid

C29H54O4 — CID 69473603

IUPAC2-(19-methylicosoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCC(C)CCCCCCCCCCCCCCCCCCOC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C29H54O4/c1-25(2)21-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-24-33-29(32)27-23-19-18-22-26(27)28(30)31/h25-27H,3-24H2,1-2H3,(H,30,31)
InChIKeyRICGWXIPJGDIIG-UHFFFAOYSA-N
MW466.75 g/mol
LogP8.71
Rot. Bonds21

About 2-(19-methylicosoxycarbonyl)cyclohexane-1-carboxylic acid

2-(19-methylicosoxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 69473603) has the molecular formula C29H54O4 and a molecular weight of 466.75 g/mol. Its IUPAC name is 2-(19-methylicosoxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(19-methylicosoxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID69473603
Molecular FormulaC29H54O4
Molecular Weight466.75 g/mol
Exact Mass466.40
IUPAC Name2-(19-methylicosoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCC(C)CCCCCCCCCCCCCCCCCCOC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C29H54O4/c1-25(2)21-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-24-33-29(32)27-23-19-18-22-26(27)28(30)31/h25-27H,3-24H2,1-2H3,(H,30,31)
InChIKeyRICGWXIPJGDIIG-UHFFFAOYSA-N
XLogP8.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-O-(9-methyldecyl) 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 91227939
bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 11524680
2-O-(16-methylheptadecyl) 1-O-propyl cyclohexane-1,2-dicarboxylate
CID 154246477
2-O-(5-methylhexyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984027
1-O-methyl 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 91291742
2-O-(10-methylundecyl) 1-O-undecyl cyclohexane-1,2-dicarboxylate
CID 66984082
2-O-(8-methylnonyl) 1-O-octyl cyclohexane-1,2-dicarboxylate
CID 66983566
2-O-(9-methyldecyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984129
2-O-(5-methylhexyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate
CID 66983110
2,4,5-tris(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid
CID 23444148
2,4,5-tris(9-methyldecoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66984685
2-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983530

Frequently Asked Questions

What is the IUPAC name of 2-(19-methylicosoxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(19-methylicosoxycarbonyl)cyclohexane-1-carboxylic acid (CID 69473603) is 2-(19-methylicosoxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(19-methylicosoxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(19-methylicosoxycarbonyl)cyclohexane-1-carboxylic acid is CC(C)CCCCCCCCCCCCCCCCCCOC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-(19-methylicosoxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is RICGWXIPJGDIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54O4/c1-25(2)21-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-24-33-29(32)27-23-19-18-22-26(27)28(30)31/h25-27H,3-24H2,1-2H3,(H,30,31).
What are the key properties of 2-(19-methylicosoxycarbonyl)cyclohexane-1-carboxylic acid?
2-(19-methylicosoxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 466.75 g/mol, XLogP of 8.71, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(19-methylicosoxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 69473603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).