2-(2-butyloctyl)-2-cyclohex-2-en-1-ylpropanedioic acid

C21H36O4 — CID 22637318

IUPAC2-(2-butyloctyl)-2-cyclohex-2-en-1-ylpropanedioic acid
SMILESCCCCCCC(CCCC)CC(C(=O)O)(C(=O)O)C1C=CCCC1
InChIInChI=1S/C21H36O4/c1-3-5-7-9-13-17(12-6-4-2)16-21(19(22)23,20(24)25)18-14-10-8-11-15-18/h10,14,17-18H,3-9,11-13,15-16H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyMSUITJSEOJQQPS-UHFFFAOYSA-N
MW352.52 g/mol
LogP5.67
Rot. Bonds13

About 2-(2-butyloctyl)-2-cyclohex-2-en-1-ylpropanedioic acid

2-(2-butyloctyl)-2-cyclohex-2-en-1-ylpropanedioic acid (PubChem CID 22637318) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 2-(2-butyloctyl)-2-cyclohex-2-en-1-ylpropanedioic acid.

Molecular Properties

Compound Name2-(2-butyloctyl)-2-cyclohex-2-en-1-ylpropanedioic acid
PubChem CID22637318
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name2-(2-butyloctyl)-2-cyclohex-2-en-1-ylpropanedioic acid
SMILESCCCCCCC(CCCC)CC(C(=O)O)(C(=O)O)C1C=CCCC1
InChIInChI=1S/C21H36O4/c1-3-5-7-9-13-17(12-6-4-2)16-21(19(22)23,20(24)25)18-14-10-8-11-15-18/h10,14,17-18H,3-9,11-13,15-16H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyMSUITJSEOJQQPS-UHFFFAOYSA-N
XLogP5.67
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-cyclohex-2-en-1-yl-2-methylbutanoic acid
CID 112704157
2-cyclohex-2-en-1-yl-2,4-dimethylpentanoic acid
CID 154015251
2-cyclohex-2-en-1-yl-2-methylpentan-3-one
CID 59350174
2-(2-butylnonyl)-2-methyloctadecanoic acid
CID 175151563
2-methyl-2-(2-octyldodecyl)octadecanoic acid
CID 170305076
(3R)-3-tert-butylcyclohexene
CID 12523764
cyclohexene;bis(nonanoic acid)
CID 159857878
dimethyl 2-but-2-ynyl-2-cyclohex-2-en-1-ylpropanedioate
CID 101150599
2,3-bis(2-butyloctyl)-2-hydroxybutanedioic acid
CID 23501955
2-cyclohex-2-en-1-ylpentanoic acid
CID 12609529
2-cyclopropylnonanoic acid
CID 139682006
2-cyclopropylhexadecanoic acid
CID 67041212

Frequently Asked Questions

What is the IUPAC name of 2-(2-butyloctyl)-2-cyclohex-2-en-1-ylpropanedioic acid?
The IUPAC name of 2-(2-butyloctyl)-2-cyclohex-2-en-1-ylpropanedioic acid (CID 22637318) is 2-(2-butyloctyl)-2-cyclohex-2-en-1-ylpropanedioic acid.
What is the SMILES notation for 2-(2-butyloctyl)-2-cyclohex-2-en-1-ylpropanedioic acid?
The canonical SMILES for 2-(2-butyloctyl)-2-cyclohex-2-en-1-ylpropanedioic acid is CCCCCCC(CCCC)CC(C(=O)O)(C(=O)O)C1C=CCCC1.
What is the InChIKey of 2-(2-butyloctyl)-2-cyclohex-2-en-1-ylpropanedioic acid?
The InChIKey is MSUITJSEOJQQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4/c1-3-5-7-9-13-17(12-6-4-2)16-21(19(22)23,20(24)25)18-14-10-8-11-15-18/h10,14,17-18H,3-9,11-13,15-16H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-(2-butyloctyl)-2-cyclohex-2-en-1-ylpropanedioic acid?
2-(2-butyloctyl)-2-cyclohex-2-en-1-ylpropanedioic acid has a molecular weight of 352.52 g/mol, XLogP of 5.67, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butyloctyl)-2-cyclohex-2-en-1-ylpropanedioic acid is sourced from PubChem (CID 22637318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).