3-(2-methyldodecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid

C21H38O4 — CID 141262915

IUPAC3-(2-methyldodecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCC(C)(C)OC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C21H38O4/c1-4-5-6-7-8-9-10-11-15-21(2,3)25-20(24)18-14-12-13-17(16-18)19(22)23/h17-18H,4-16H2,1-3H3,(H,22,23)
InChIKeyNULMRHXGCBMQHN-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.73
Rot. Bonds12

About 3-(2-methyldodecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid

3-(2-methyldodecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 141262915) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 3-(2-methyldodecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2-methyldodecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID141262915
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name3-(2-methyldodecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCC(C)(C)OC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C21H38O4/c1-4-5-6-7-8-9-10-11-15-21(2,3)25-20(24)18-14-12-13-17(16-18)19(22)23/h17-18H,4-16H2,1-3H3,(H,22,23)
InChIKeyNULMRHXGCBMQHN-UHFFFAOYSA-N
XLogP5.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.73
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

bis(3-ethyloctan-3-yl) cyclohexane-1,3-dicarboxylate
CID 138708222
4-(2-methylhexan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141263047
3-octoxycarbonylcyclohexane-1-carboxylic acid
CID 66983644
2-(2-methylhexan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262655
3-dodecoxycarbonylcyclohexane-1-carboxylic acid;ethane-1,2-diol
CID 66984416
3-(2-dodecoxyethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66984420
3-heptadecan-8-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262281
3-octadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262619
3-pentadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262541
4-(2,8-dimethylnonan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262964
3-(2-hydroxypentadecoxycarbonyl)cyclohexane-1-carboxylic acid
CID 67386856
3-O-heptyl 1-O-undecyl cyclohexane-1,3-dicarboxylate
CID 91536693

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyldodecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(2-methyldodecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid (CID 141262915) is 3-(2-methyldodecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(2-methyldodecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(2-methyldodecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid is CCCCCCCCCCC(C)(C)OC(=O)C1CCCC(C(=O)O)C1.
What is the InChIKey of 3-(2-methyldodecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is NULMRHXGCBMQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-4-5-6-7-8-9-10-11-15-21(2,3)25-20(24)18-14-12-13-17(16-18)19(22)23/h17-18H,4-16H2,1-3H3,(H,22,23).
What are the key properties of 3-(2-methyldodecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid?
3-(2-methyldodecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 354.53 g/mol, XLogP of 5.73, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyldodecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 141262915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).