2-[2-(2-bicyclo[2.2.1]heptanylidene)ethyl]-3-methylbutanedioic acid

C14H20O4 — CID 174268092

IUPAC2-[2-(2-bicyclo[2.2.1]heptanylidene)ethyl]-3-methylbutanedioic acid
SMILESCC(C(=O)O)C(CC=C1CC2CCC1C2)C(=O)O
InChIInChI=1S/C14H20O4/c1-8(13(15)16)12(14(17)18)5-4-11-7-9-2-3-10(11)6-9/h4,8-10,12H,2-3,5-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyVSOIUYCWSLMBLP-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.54
Rot. Bonds5

About 2-[2-(2-bicyclo[2.2.1]heptanylidene)ethyl]-3-methylbutanedioic acid

2-[2-(2-bicyclo[2.2.1]heptanylidene)ethyl]-3-methylbutanedioic acid (PubChem CID 174268092) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-[2-(2-bicyclo[2.2.1]heptanylidene)ethyl]-3-methylbutanedioic acid.

Molecular Properties

Compound Name2-[2-(2-bicyclo[2.2.1]heptanylidene)ethyl]-3-methylbutanedioic acid
PubChem CID174268092
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name2-[2-(2-bicyclo[2.2.1]heptanylidene)ethyl]-3-methylbutanedioic acid
SMILESCC(C(=O)O)C(CC=C1CC2CCC1C2)C(=O)O
InChIInChI=1S/C14H20O4/c1-8(13(15)16)12(14(17)18)5-4-11-7-9-2-3-10(11)6-9/h4,8-10,12H,2-3,5-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyVSOIUYCWSLMBLP-UHFFFAOYSA-N
XLogP2.54
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2-bicyclo[2.2.1]heptanylidene)ethyl]-3-methylbutanedioic acid?
The IUPAC name of 2-[2-(2-bicyclo[2.2.1]heptanylidene)ethyl]-3-methylbutanedioic acid (CID 174268092) is 2-[2-(2-bicyclo[2.2.1]heptanylidene)ethyl]-3-methylbutanedioic acid.
What is the SMILES notation for 2-[2-(2-bicyclo[2.2.1]heptanylidene)ethyl]-3-methylbutanedioic acid?
The canonical SMILES for 2-[2-(2-bicyclo[2.2.1]heptanylidene)ethyl]-3-methylbutanedioic acid is CC(C(=O)O)C(CC=C1CC2CCC1C2)C(=O)O.
What is the InChIKey of 2-[2-(2-bicyclo[2.2.1]heptanylidene)ethyl]-3-methylbutanedioic acid?
The InChIKey is VSOIUYCWSLMBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-8(13(15)16)12(14(17)18)5-4-11-7-9-2-3-10(11)6-9/h4,8-10,12H,2-3,5-7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-(2-bicyclo[2.2.1]heptanylidene)ethyl]-3-methylbutanedioic acid?
2-[2-(2-bicyclo[2.2.1]heptanylidene)ethyl]-3-methylbutanedioic acid has a molecular weight of 252.31 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bicyclo[2.2.1]heptanylidene)ethyl]-3-methylbutanedioic acid is sourced from PubChem (CID 174268092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).