4-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-4-oxobutanoic acid

C14H22O4 — CID 15783461

IUPAC4-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-4-oxobutanoic acid
SMILESCC1=CCC(C(C)(C)OC(=O)CCC(=O)O)CC1
InChIInChI=1S/C14H22O4/c1-10-4-6-11(7-5-10)14(2,3)18-13(17)9-8-12(15)16/h4,11H,5-9H2,1-3H3,(H,15,16)
InChIKeyTUASIDCFKOMCRE-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.92
Rot. Bonds5

About 4-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-4-oxobutanoic acid

4-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-4-oxobutanoic acid (PubChem CID 15783461) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-4-oxobutanoic acid
PubChem CID15783461
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name4-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-4-oxobutanoic acid
SMILESCC1=CCC(C(C)(C)OC(=O)CCC(=O)O)CC1
InChIInChI=1S/C14H22O4/c1-10-4-6-11(7-5-10)14(2,3)18-13(17)9-8-12(15)16/h4,11H,5-9H2,1-3H3,(H,15,16)
InChIKeyTUASIDCFKOMCRE-UHFFFAOYSA-N
XLogP2.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.92
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 4-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-4-oxobutanoic acid (CID 15783461) is 4-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-4-oxobutanoic acid is CC1=CCC(C(C)(C)OC(=O)CCC(=O)O)CC1.
What is the InChIKey of 4-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-4-oxobutanoic acid?
The InChIKey is TUASIDCFKOMCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-10-4-6-11(7-5-10)14(2,3)18-13(17)9-8-12(15)16/h4,11H,5-9H2,1-3H3,(H,15,16).
What are the key properties of 4-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-4-oxobutanoic acid?
4-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-4-oxobutanoic acid has a molecular weight of 254.33 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-4-oxobutanoic acid is sourced from PubChem (CID 15783461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).