sodium 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate

C11H15NaO2 — CID 23666915

IUPACsodium 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate
SMILESC=C1C2(C(=O)[O-])CCC(C2)C1(C)C.[Na+]
InChIInChI=1S/C11H16O2.Na/c1-7-10(2,3)8-4-5-11(7,6-8)9(12)13;/h8H,1,4-6H2,2-3H3,(H,12,13);/q;+1/p-1
InChIKeyBXEGRGJAVZUBGM-UHFFFAOYSA-M
MW202.23 g/mol
LogP-1.88
Rot. Bonds1

About sodium 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate

sodium 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 23666915) has the molecular formula C11H15NaO2 and a molecular weight of 202.23 g/mol. Its IUPAC name is sodium 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Namesodium 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate
PubChem CID23666915
Molecular FormulaC11H15NaO2
Molecular Weight202.23 g/mol
Exact Mass202.10
IUPAC Namesodium 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate
SMILESC=C1C2(C(=O)[O-])CCC(C2)C1(C)C.[Na+]
InChIInChI=1S/C11H16O2.Na/c1-7-10(2,3)8-4-5-11(7,6-8)9(12)13;/h8H,1,4-6H2,2-3H3,(H,12,13);/q;+1/p-1
InChIKeyBXEGRGJAVZUBGM-UHFFFAOYSA-M
XLogP-1.88
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 5-1.88
H-Bond Donors ≤ 50
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 sodium 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of sodium 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate (CID 23666915) is sodium 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for sodium 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for sodium 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate is C=C1C2(C(=O)[O-])CCC(C2)C1(C)C.[Na+].
What is the InChIKey of sodium 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is BXEGRGJAVZUBGM-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16O2.Na/c1-7-10(2,3)8-4-5-11(7,6-8)9(12)13;/h8H,1,4-6H2,2-3H3,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate?
sodium 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 202.23 g/mol, XLogP of -1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 23666915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).