2-butanoyloxy-2-[(2,4-dimethylcyclohex-3-en-1-yl)methyl]butanoic acid

C17H28O4 — CID 67424526

IUPAC2-butanoyloxy-2-[(2,4-dimethylcyclohex-3-en-1-yl)methyl]butanoic acid
SMILESCCCC(=O)OC(CC)(CC1CCC(C)=CC1C)C(=O)O
InChIInChI=1S/C17H28O4/c1-5-7-15(18)21-17(6-2,16(19)20)11-14-9-8-12(3)10-13(14)4/h10,13-14H,5-9,11H2,1-4H3,(H,19,20)
InChIKeyLCRNQDWEXOBVGO-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.95
Rot. Bonds7

About 2-butanoyloxy-2-[(2,4-dimethylcyclohex-3-en-1-yl)methyl]butanoic acid

2-butanoyloxy-2-[(2,4-dimethylcyclohex-3-en-1-yl)methyl]butanoic acid (PubChem CID 67424526) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 2-butanoyloxy-2-[(2,4-dimethylcyclohex-3-en-1-yl)methyl]butanoic acid.

Molecular Properties

Compound Name2-butanoyloxy-2-[(2,4-dimethylcyclohex-3-en-1-yl)methyl]butanoic acid
PubChem CID67424526
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name2-butanoyloxy-2-[(2,4-dimethylcyclohex-3-en-1-yl)methyl]butanoic acid
SMILESCCCC(=O)OC(CC)(CC1CCC(C)=CC1C)C(=O)O
InChIInChI=1S/C17H28O4/c1-5-7-15(18)21-17(6-2,16(19)20)11-14-9-8-12(3)10-13(14)4/h10,13-14H,5-9,11H2,1-4H3,(H,19,20)
InChIKeyLCRNQDWEXOBVGO-UHFFFAOYSA-N
XLogP3.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.95
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-butanoyloxy-2-[(2,4-dimethylcyclohex-3-en-1-yl)methyl]butanoic acid?
The IUPAC name of 2-butanoyloxy-2-[(2,4-dimethylcyclohex-3-en-1-yl)methyl]butanoic acid (CID 67424526) is 2-butanoyloxy-2-[(2,4-dimethylcyclohex-3-en-1-yl)methyl]butanoic acid.
What is the SMILES notation for 2-butanoyloxy-2-[(2,4-dimethylcyclohex-3-en-1-yl)methyl]butanoic acid?
The canonical SMILES for 2-butanoyloxy-2-[(2,4-dimethylcyclohex-3-en-1-yl)methyl]butanoic acid is CCCC(=O)OC(CC)(CC1CCC(C)=CC1C)C(=O)O.
What is the InChIKey of 2-butanoyloxy-2-[(2,4-dimethylcyclohex-3-en-1-yl)methyl]butanoic acid?
The InChIKey is LCRNQDWEXOBVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-5-7-15(18)21-17(6-2,16(19)20)11-14-9-8-12(3)10-13(14)4/h10,13-14H,5-9,11H2,1-4H3,(H,19,20).
What are the key properties of 2-butanoyloxy-2-[(2,4-dimethylcyclohex-3-en-1-yl)methyl]butanoic acid?
2-butanoyloxy-2-[(2,4-dimethylcyclohex-3-en-1-yl)methyl]butanoic acid has a molecular weight of 296.41 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butanoyloxy-2-[(2,4-dimethylcyclohex-3-en-1-yl)methyl]butanoic acid is sourced from PubChem (CID 67424526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).