2,2-dimethyl-5-[2-oxo-3-[2-(3-oxocyclohexyl)ethenyl]cyclohexyl]pentanoic acid

C21H32O4 — CID 90872436

IUPAC2,2-dimethyl-5-[2-oxo-3-[2-(3-oxocyclohexyl)ethenyl]cyclohexyl]pentanoic acid
SMILESCC(C)(CCCC1CCCC(C=CC2CCCC(=O)C2)C1=O)C(=O)O
InChIInChI=1S/C21H32O4/c1-21(2,20(24)25)13-5-9-16-7-4-8-17(19(16)23)12-11-15-6-3-10-18(22)14-15/h11-12,15-17H,3-10,13-14H2,1-2H3,(H,24,25)
InChIKeyIGZXKZMVXYAUTA-UHFFFAOYSA-N
MW348.48 g/mol
LogP4.57
Rot. Bonds7

About 2,2-dimethyl-5-[2-oxo-3-[2-(3-oxocyclohexyl)ethenyl]cyclohexyl]pentanoic acid

2,2-dimethyl-5-[2-oxo-3-[2-(3-oxocyclohexyl)ethenyl]cyclohexyl]pentanoic acid (PubChem CID 90872436) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 2,2-dimethyl-5-[2-oxo-3-[2-(3-oxocyclohexyl)ethenyl]cyclohexyl]pentanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-5-[2-oxo-3-[2-(3-oxocyclohexyl)ethenyl]cyclohexyl]pentanoic acid
PubChem CID90872436
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name2,2-dimethyl-5-[2-oxo-3-[2-(3-oxocyclohexyl)ethenyl]cyclohexyl]pentanoic acid
SMILESCC(C)(CCCC1CCCC(C=CC2CCCC(=O)C2)C1=O)C(=O)O
InChIInChI=1S/C21H32O4/c1-21(2,20(24)25)13-5-9-16-7-4-8-17(19(16)23)12-11-15-6-3-10-18(22)14-15/h11-12,15-17H,3-10,13-14H2,1-2H3,(H,24,25)
InChIKeyIGZXKZMVXYAUTA-UHFFFAOYSA-N
XLogP4.57
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[2-oxo-3-[2-(3-oxocyclohexyl)ethenyl]cyclohexyl]pentanoic acid?
The IUPAC name of 2,2-dimethyl-5-[2-oxo-3-[2-(3-oxocyclohexyl)ethenyl]cyclohexyl]pentanoic acid (CID 90872436) is 2,2-dimethyl-5-[2-oxo-3-[2-(3-oxocyclohexyl)ethenyl]cyclohexyl]pentanoic acid.
What is the SMILES notation for 2,2-dimethyl-5-[2-oxo-3-[2-(3-oxocyclohexyl)ethenyl]cyclohexyl]pentanoic acid?
The canonical SMILES for 2,2-dimethyl-5-[2-oxo-3-[2-(3-oxocyclohexyl)ethenyl]cyclohexyl]pentanoic acid is CC(C)(CCCC1CCCC(C=CC2CCCC(=O)C2)C1=O)C(=O)O.
What is the InChIKey of 2,2-dimethyl-5-[2-oxo-3-[2-(3-oxocyclohexyl)ethenyl]cyclohexyl]pentanoic acid?
The InChIKey is IGZXKZMVXYAUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-21(2,20(24)25)13-5-9-16-7-4-8-17(19(16)23)12-11-15-6-3-10-18(22)14-15/h11-12,15-17H,3-10,13-14H2,1-2H3,(H,24,25).
What are the key properties of 2,2-dimethyl-5-[2-oxo-3-[2-(3-oxocyclohexyl)ethenyl]cyclohexyl]pentanoic acid?
2,2-dimethyl-5-[2-oxo-3-[2-(3-oxocyclohexyl)ethenyl]cyclohexyl]pentanoic acid has a molecular weight of 348.48 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[2-oxo-3-[2-(3-oxocyclohexyl)ethenyl]cyclohexyl]pentanoic acid is sourced from PubChem (CID 90872436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).