6-(2,8-dimethylnonan-4-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid

C19H32O4 — CID 69474335

IUPAC6-(2,8-dimethylnonan-4-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)CCCC(CC(C)C)OC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C19H32O4/c1-13(2)8-7-9-15(12-14(3)4)23-19(22)17-11-6-5-10-16(17)18(20)21/h5-6,13-17H,7-12H2,1-4H3,(H,20,21)
InChIKeyPMSXEMSDKGIGAX-UHFFFAOYSA-N
MW324.46 g/mol
LogP4.44
Rot. Bonds9

About 6-(2,8-dimethylnonan-4-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid

6-(2,8-dimethylnonan-4-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 69474335) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is 6-(2,8-dimethylnonan-4-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(2,8-dimethylnonan-4-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID69474335
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name6-(2,8-dimethylnonan-4-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)CCCC(CC(C)C)OC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C19H32O4/c1-13(2)8-7-9-15(12-14(3)4)23-19(22)17-11-6-5-10-16(17)18(20)21/h5-6,13-17H,7-12H2,1-4H3,(H,20,21)
InChIKeyPMSXEMSDKGIGAX-UHFFFAOYSA-N
XLogP4.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(17-methyloctadecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69473790
6-(17-methyloctadecan-4-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69473517
6-(2,7-dimethyloctan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69471766
6-(10-methylundecan-2-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69473661
6-(2,11-dimethyldodecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69476975
6-octadecan-4-yloxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69470814
6-(17-methyloctadecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69471280
6-(9-methyldecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69473448
2-(2,15-dimethylhexadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262945
2-(2-methyltetradecan-4-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69474441
6-(2-methylicosan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69477241
(1S,6S)-6-[(2R)-3,4,4-trichlorobut-3-en-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 1381148

Frequently Asked Questions

What is the IUPAC name of 6-(2,8-dimethylnonan-4-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(2,8-dimethylnonan-4-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid (CID 69474335) is 6-(2,8-dimethylnonan-4-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(2,8-dimethylnonan-4-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(2,8-dimethylnonan-4-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid is CC(C)CCCC(CC(C)C)OC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-(2,8-dimethylnonan-4-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is PMSXEMSDKGIGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-13(2)8-7-9-15(12-14(3)4)23-19(22)17-11-6-5-10-16(17)18(20)21/h5-6,13-17H,7-12H2,1-4H3,(H,20,21).
What are the key properties of 6-(2,8-dimethylnonan-4-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
6-(2,8-dimethylnonan-4-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 324.46 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,8-dimethylnonan-4-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 69474335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).