6-(2,11-dimethyldodecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid

C22H38O4 — CID 69476975

IUPAC6-(2,11-dimethyldodecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)CCCCCCCC(OC(=O)C1CC=CCC1C(=O)O)C(C)C
InChIInChI=1S/C22H38O4/c1-16(2)12-8-6-5-7-9-15-20(17(3)4)26-22(25)19-14-11-10-13-18(19)21(23)24/h10-11,16-20H,5-9,12-15H2,1-4H3,(H,23,24)
InChIKeyJIHRYNIVAVEFOQ-UHFFFAOYSA-N
MW366.54 g/mol
LogP5.61
Rot. Bonds12

About 6-(2,11-dimethyldodecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid

6-(2,11-dimethyldodecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 69476975) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is 6-(2,11-dimethyldodecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(2,11-dimethyldodecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID69476975
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name6-(2,11-dimethyldodecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)CCCCCCCC(OC(=O)C1CC=CCC1C(=O)O)C(C)C
InChIInChI=1S/C22H38O4/c1-16(2)12-8-6-5-7-9-15-20(17(3)4)26-22(25)19-14-11-10-13-18(19)21(23)24/h10-11,16-20H,5-9,12-15H2,1-4H3,(H,23,24)
InChIKeyJIHRYNIVAVEFOQ-UHFFFAOYSA-N
XLogP5.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(2,7-dimethyloctan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69471766
6-(2-methylicosan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69477241
6-(10-methylundecan-2-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69473661
6-(17-methyloctadecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69473790
2-(2,16-dimethylheptadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69476910
6-(17-methyloctadecan-4-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69473517
6-(17-methyloctadecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69471280
6-(9-methyldecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69473448
6-(2,8-dimethylnonan-4-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69474335
4-(2,14-dimethylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262490
2-(2-methylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69471571
6-octadecan-4-yloxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69470814

Frequently Asked Questions

What is the IUPAC name of 6-(2,11-dimethyldodecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(2,11-dimethyldodecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid (CID 69476975) is 6-(2,11-dimethyldodecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(2,11-dimethyldodecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(2,11-dimethyldodecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid is CC(C)CCCCCCCC(OC(=O)C1CC=CCC1C(=O)O)C(C)C.
What is the InChIKey of 6-(2,11-dimethyldodecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is JIHRYNIVAVEFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O4/c1-16(2)12-8-6-5-7-9-15-20(17(3)4)26-22(25)19-14-11-10-13-18(19)21(23)24/h10-11,16-20H,5-9,12-15H2,1-4H3,(H,23,24).
What are the key properties of 6-(2,11-dimethyldodecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
6-(2,11-dimethyldodecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 366.54 g/mol, XLogP of 5.61, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,11-dimethyldodecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 69476975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).