methyl 6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylate

C11H16O2 — CID 6429099

IUPACmethyl 6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylate
SMILESCOC(=O)C1=CCC2CC1C2(C)C
InChIInChI=1S/C11H16O2/c1-11(2)7-4-5-8(9(11)6-7)10(12)13-3/h5,7,9H,4,6H2,1-3H3
InChIKeyHBIHNNBZGOVTTR-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.15
Rot. Bonds1

About methyl 6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylate

methyl 6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylate (PubChem CID 6429099) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is methyl 6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylate
PubChem CID6429099
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Namemethyl 6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylate
SMILESCOC(=O)C1=CCC2CC1C2(C)C
InChIInChI=1S/C11H16O2/c1-11(2)7-4-5-8(9(11)6-7)10(12)13-3/h5,7,9H,4,6H2,1-3H3
InChIKeyHBIHNNBZGOVTTR-UHFFFAOYSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Myrtenyl isovalerate
CID 5319992
Myrtenyl acetate
CID 11435490
Myrtenyl-2-methylbutyrate
CID 90424408
(6,6-Dimethylbicyclo(3.1.1)hept-2-en-2-yl)methyl acetate
CID 61262
(-)-Myrtenyl acetate
CID 12635160
(-)-Juvabione
CID 86634
Myrtenic acid
CID 86840
Myrtenyl isobutyrate
CID 119853
1-Cyclohexene-1-carboxylic acid, 4-(1,5-dimethyl-3-oxo-4-hexenyl)-, methyl ester
CID 557966
Methyl 4-(prop-1-en-2-yl)cyclohex-1-enecarboxylate
CID 4453437
[(1R,4Z,9S)-11,11-dimethyl-8-methylidene-3-oxo-4-bicyclo[7.2.0]undec-4-enyl]methyl acetate
CID 13970042
Juvabione
CID 442381

Frequently Asked Questions

What is the IUPAC name of methyl 6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylate?
The IUPAC name of methyl 6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylate (CID 6429099) is methyl 6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylate.
What is the SMILES notation for methyl 6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylate?
The canonical SMILES for methyl 6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylate is COC(=O)C1=CCC2CC1C2(C)C.
What is the InChIKey of methyl 6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylate?
The InChIKey is HBIHNNBZGOVTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-11(2)7-4-5-8(9(11)6-7)10(12)13-3/h5,7,9H,4,6H2,1-3H3.
What are the key properties of methyl 6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylate?
methyl 6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylate has a molecular weight of 180.25 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carboxylate is sourced from PubChem (CID 6429099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).