1-(1-carboxyethyl)-4-(2-methylpropyl)-2-oxocyclohex-3-ene-1-carboxylic acid

C14H20O5 — CID 21454187

IUPAC1-(1-carboxyethyl)-4-(2-methylpropyl)-2-oxocyclohex-3-ene-1-carboxylic acid
SMILESCC(C)CC1=CC(=O)C(C(=O)O)(C(C)C(=O)O)CC1
InChIInChI=1S/C14H20O5/c1-8(2)6-10-4-5-14(13(18)19,11(15)7-10)9(3)12(16)17/h7-9H,4-6H2,1-3H3,(H,16,17)(H,18,19)
InChIKeySBVUQOITGBWFSN-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.11
Rot. Bonds5

About 1-(1-carboxyethyl)-4-(2-methylpropyl)-2-oxocyclohex-3-ene-1-carboxylic acid

1-(1-carboxyethyl)-4-(2-methylpropyl)-2-oxocyclohex-3-ene-1-carboxylic acid (PubChem CID 21454187) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is 1-(1-carboxyethyl)-4-(2-methylpropyl)-2-oxocyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name1-(1-carboxyethyl)-4-(2-methylpropyl)-2-oxocyclohex-3-ene-1-carboxylic acid
PubChem CID21454187
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name1-(1-carboxyethyl)-4-(2-methylpropyl)-2-oxocyclohex-3-ene-1-carboxylic acid
SMILESCC(C)CC1=CC(=O)C(C(=O)O)(C(C)C(=O)O)CC1
InChIInChI=1S/C14H20O5/c1-8(2)6-10-4-5-14(13(18)19,11(15)7-10)9(3)12(16)17/h7-9H,4-6H2,1-3H3,(H,16,17)(H,18,19)
InChIKeySBVUQOITGBWFSN-UHFFFAOYSA-N
XLogP2.11
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-carboxyethyl)-4-(2-methylpropyl)-2-oxocyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 1-(1-carboxyethyl)-4-(2-methylpropyl)-2-oxocyclohex-3-ene-1-carboxylic acid (CID 21454187) is 1-(1-carboxyethyl)-4-(2-methylpropyl)-2-oxocyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 1-(1-carboxyethyl)-4-(2-methylpropyl)-2-oxocyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 1-(1-carboxyethyl)-4-(2-methylpropyl)-2-oxocyclohex-3-ene-1-carboxylic acid is CC(C)CC1=CC(=O)C(C(=O)O)(C(C)C(=O)O)CC1.
What is the InChIKey of 1-(1-carboxyethyl)-4-(2-methylpropyl)-2-oxocyclohex-3-ene-1-carboxylic acid?
The InChIKey is SBVUQOITGBWFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-8(2)6-10-4-5-14(13(18)19,11(15)7-10)9(3)12(16)17/h7-9H,4-6H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 1-(1-carboxyethyl)-4-(2-methylpropyl)-2-oxocyclohex-3-ene-1-carboxylic acid?
1-(1-carboxyethyl)-4-(2-methylpropyl)-2-oxocyclohex-3-ene-1-carboxylic acid has a molecular weight of 268.31 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-carboxyethyl)-4-(2-methylpropyl)-2-oxocyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 21454187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).