5,5-dimethylcyclohexene-1-carboxylate

C9H13O2- — CID 20569392

IUPAC5,5-dimethylcyclohexene-1-carboxylate
SMILESCC1(C)CCC=C(C(=O)[O-])C1
InChIInChI=1S/C9H14O2/c1-9(2)5-3-4-7(6-9)8(10)11/h4H,3,5-6H2,1-2H3,(H,10,11)/p-1
InChIKeyQWFFNEGDOLEQKA-UHFFFAOYSA-M
MW153.20 g/mol
LogP0.87
Rot. Bonds1

About 5,5-dimethylcyclohexene-1-carboxylate

5,5-dimethylcyclohexene-1-carboxylate (PubChem CID 20569392) has the molecular formula C9H13O2- and a molecular weight of 153.20 g/mol. Its IUPAC name is 5,5-dimethylcyclohexene-1-carboxylate.

Molecular Properties

Compound Name5,5-dimethylcyclohexene-1-carboxylate
PubChem CID20569392
Molecular FormulaC9H13O2-
Molecular Weight153.20 g/mol
Exact Mass153.09
IUPAC Name5,5-dimethylcyclohexene-1-carboxylate
SMILESCC1(C)CCC=C(C(=O)[O-])C1
InChIInChI=1S/C9H14O2/c1-9(2)5-3-4-7(6-9)8(10)11/h4H,3,5-6H2,1-2H3,(H,10,11)/p-1
InChIKeyQWFFNEGDOLEQKA-UHFFFAOYSA-M
XLogP0.87
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.20
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethylcyclohexene-1-carboxylate?
The IUPAC name of 5,5-dimethylcyclohexene-1-carboxylate (CID 20569392) is 5,5-dimethylcyclohexene-1-carboxylate.
What is the SMILES notation for 5,5-dimethylcyclohexene-1-carboxylate?
The canonical SMILES for 5,5-dimethylcyclohexene-1-carboxylate is CC1(C)CCC=C(C(=O)[O-])C1.
What is the InChIKey of 5,5-dimethylcyclohexene-1-carboxylate?
The InChIKey is QWFFNEGDOLEQKA-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H14O2/c1-9(2)5-3-4-7(6-9)8(10)11/h4H,3,5-6H2,1-2H3,(H,10,11)/p-1.
What are the key properties of 5,5-dimethylcyclohexene-1-carboxylate?
5,5-dimethylcyclohexene-1-carboxylate has a molecular weight of 153.20 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethylcyclohexene-1-carboxylate is sourced from PubChem (CID 20569392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).