5-[2-carboxy-4-(oxiran-2-yl)but-1-enyl]-5-methylcyclopentene-1-carboxylic acid

C14H18O5 — CID 87112076

IUPAC5-[2-carboxy-4-(oxiran-2-yl)but-1-enyl]-5-methylcyclopentene-1-carboxylic acid
SMILESCC1(C=C(CCC2CO2)C(=O)O)CCC=C1C(=O)O
InChIInChI=1S/C14H18O5/c1-14(6-2-3-11(14)13(17)18)7-9(12(15)16)4-5-10-8-19-10/h3,7,10H,2,4-6,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyKWZKXNGLLHYDAH-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.99
Rot. Bonds6

About 5-[2-carboxy-4-(oxiran-2-yl)but-1-enyl]-5-methylcyclopentene-1-carboxylic acid

5-[2-carboxy-4-(oxiran-2-yl)but-1-enyl]-5-methylcyclopentene-1-carboxylic acid (PubChem CID 87112076) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 5-[2-carboxy-4-(oxiran-2-yl)but-1-enyl]-5-methylcyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name5-[2-carboxy-4-(oxiran-2-yl)but-1-enyl]-5-methylcyclopentene-1-carboxylic acid
PubChem CID87112076
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name5-[2-carboxy-4-(oxiran-2-yl)but-1-enyl]-5-methylcyclopentene-1-carboxylic acid
SMILESCC1(C=C(CCC2CO2)C(=O)O)CCC=C1C(=O)O
InChIInChI=1S/C14H18O5/c1-14(6-2-3-11(14)13(17)18)7-9(12(15)16)4-5-10-8-19-10/h3,7,10H,2,4-6,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyKWZKXNGLLHYDAH-UHFFFAOYSA-N
XLogP1.99
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-carboxy-4-(oxiran-2-yl)but-1-enyl]-5-methylcyclopentene-1-carboxylic acid?
The IUPAC name of 5-[2-carboxy-4-(oxiran-2-yl)but-1-enyl]-5-methylcyclopentene-1-carboxylic acid (CID 87112076) is 5-[2-carboxy-4-(oxiran-2-yl)but-1-enyl]-5-methylcyclopentene-1-carboxylic acid.
What is the SMILES notation for 5-[2-carboxy-4-(oxiran-2-yl)but-1-enyl]-5-methylcyclopentene-1-carboxylic acid?
The canonical SMILES for 5-[2-carboxy-4-(oxiran-2-yl)but-1-enyl]-5-methylcyclopentene-1-carboxylic acid is CC1(C=C(CCC2CO2)C(=O)O)CCC=C1C(=O)O.
What is the InChIKey of 5-[2-carboxy-4-(oxiran-2-yl)but-1-enyl]-5-methylcyclopentene-1-carboxylic acid?
The InChIKey is KWZKXNGLLHYDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-14(6-2-3-11(14)13(17)18)7-9(12(15)16)4-5-10-8-19-10/h3,7,10H,2,4-6,8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 5-[2-carboxy-4-(oxiran-2-yl)but-1-enyl]-5-methylcyclopentene-1-carboxylic acid?
5-[2-carboxy-4-(oxiran-2-yl)but-1-enyl]-5-methylcyclopentene-1-carboxylic acid has a molecular weight of 266.29 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-carboxy-4-(oxiran-2-yl)but-1-enyl]-5-methylcyclopentene-1-carboxylic acid is sourced from PubChem (CID 87112076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).