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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Related Compounds

methyl 5,5-dimethylcyclohexene-1-carboxylate
CID 20694542
(E)-4-(5,5-dimethylcyclohexen-1-yl)but-3-en-2-one
CID 166083138
5-(5,5-dimethylcyclohexen-1-yl)pent-4-en-2-one
CID 66981005
1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 19023723
aluminum tris(cycloheptene-1-carboxylate)
CID 22604888
2-bromo-3,7,7-trimethylcyclooct-3-en-1-one
CID 131870974
1-(1,1-difluoroethyl)-3-(5,5-dimethylcyclohexen-1-yl)bicyclo[1.1.1]pentane
CID 155753878
2-[(5,5-dimethylcyclohexen-1-yl)methyl]-1,3-dioxolane
CID 71390760
1-methylcyclopent-2-ene-1-carboxylate
CID 23127641
[(1S)-1,2-dimethylcyclopent-2-en-1-yl] acetate
CID 175827956
3,3-dimethyl-4,5-dihydro-2H-oxepin-7-ol
CID 129194192
4-(5,5-dimethylcyclohexen-1-yl)cyclohexene-1-carbaldehyde
CID 90657647

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).