2-[3,3-bis(ethoxycarbonyl)-1-bicyclo[3.1.0]hexanyl]prop-2-enoic acid

C15H20O6 — CID 59516728

IUPAC2-[3,3-bis(ethoxycarbonyl)-1-bicyclo[3.1.0]hexanyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C12CC1CC(C(=O)OCC)(C(=O)OCC)C2
InChIInChI=1S/C15H20O6/c1-4-20-12(18)15(13(19)21-5-2)7-10-6-14(10,8-15)9(3)11(16)17/h10H,3-8H2,1-2H3,(H,16,17)
InChIKeyORCCUTWCTCNHAF-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.54
Rot. Bonds6

About 2-[3,3-bis(ethoxycarbonyl)-1-bicyclo[3.1.0]hexanyl]prop-2-enoic acid

2-[3,3-bis(ethoxycarbonyl)-1-bicyclo[3.1.0]hexanyl]prop-2-enoic acid (PubChem CID 59516728) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-[3,3-bis(ethoxycarbonyl)-1-bicyclo[3.1.0]hexanyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[3,3-bis(ethoxycarbonyl)-1-bicyclo[3.1.0]hexanyl]prop-2-enoic acid
PubChem CID59516728
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name2-[3,3-bis(ethoxycarbonyl)-1-bicyclo[3.1.0]hexanyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C12CC1CC(C(=O)OCC)(C(=O)OCC)C2
InChIInChI=1S/C15H20O6/c1-4-20-12(18)15(13(19)21-5-2)7-10-6-14(10,8-15)9(3)11(16)17/h10H,3-8H2,1-2H3,(H,16,17)
InChIKeyORCCUTWCTCNHAF-UHFFFAOYSA-N
XLogP1.54
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[3,3-bis(ethoxycarbonyl)-1-bicyclo[3.1.0]hexanyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-bis(ethoxycarbonyl)-1-bicyclo[3.1.0]hexanyl]prop-2-enoic acid?
The IUPAC name of 2-[3,3-bis(ethoxycarbonyl)-1-bicyclo[3.1.0]hexanyl]prop-2-enoic acid (CID 59516728) is 2-[3,3-bis(ethoxycarbonyl)-1-bicyclo[3.1.0]hexanyl]prop-2-enoic acid.
What is the SMILES notation for 2-[3,3-bis(ethoxycarbonyl)-1-bicyclo[3.1.0]hexanyl]prop-2-enoic acid?
The canonical SMILES for 2-[3,3-bis(ethoxycarbonyl)-1-bicyclo[3.1.0]hexanyl]prop-2-enoic acid is C=C(C(=O)O)C12CC1CC(C(=O)OCC)(C(=O)OCC)C2.
What is the InChIKey of 2-[3,3-bis(ethoxycarbonyl)-1-bicyclo[3.1.0]hexanyl]prop-2-enoic acid?
The InChIKey is ORCCUTWCTCNHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6/c1-4-20-12(18)15(13(19)21-5-2)7-10-6-14(10,8-15)9(3)11(16)17/h10H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[3,3-bis(ethoxycarbonyl)-1-bicyclo[3.1.0]hexanyl]prop-2-enoic acid?
2-[3,3-bis(ethoxycarbonyl)-1-bicyclo[3.1.0]hexanyl]prop-2-enoic acid has a molecular weight of 296.32 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-bis(ethoxycarbonyl)-1-bicyclo[3.1.0]hexanyl]prop-2-enoic acid is sourced from PubChem (CID 59516728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).