[(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 2-methylpropanoate

C14H22O2 — CID 162843176

IUPAC[(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 2-methylpropanoate
SMILESCC1=CC[C@H]2[C@@H](OC(=O)C(C)C)[C@@H]1C2(C)C
InChIInChI=1S/C14H22O2/c1-8(2)13(15)16-12-10-7-6-9(3)11(12)14(10,4)5/h6,8,10-12H,7H2,1-5H3/t10-,11+,12+/m0/s1
InChIKeyOSMPHXXLRXFVBK-QJPTWQEYSA-N
MW222.33 g/mol
LogP3.18
Rot. Bonds2

About [(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 2-methylpropanoate

[(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 2-methylpropanoate (PubChem CID 162843176) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is [(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 2-methylpropanoate
PubChem CID162843176
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name[(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 2-methylpropanoate
SMILESCC1=CC[C@H]2[C@@H](OC(=O)C(C)C)[C@@H]1C2(C)C
InChIInChI=1S/C14H22O2/c1-8(2)13(15)16-12-10-7-6-9(3)11(12)14(10,4)5/h6,8,10-12H,7H2,1-5H3/t10-,11+,12+/m0/s1
InChIKeyOSMPHXXLRXFVBK-QJPTWQEYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 2-methylpropanoate with MolForge

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Related Compounds

[(1S,5R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 3-methylbutanoate
CID 23305113
[(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 10903709
[(1R,5S,6S)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 10860548
acetic acid;2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-ol
CID 53446902
acetic acid;(1S,5R,6R)-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-ol
CID 71366452
[2,3,4,5,6-pentakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate
CID 4178515
[(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[[(6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl]oxy]oxan-2-yl]methyl acetate
CID 102425911
(3,3-dimethylcyclobutyl) 2-methylpropanoate
CID 130735356
ethyl 4-(6,6-dimethyl-2-bicyclo[3.1.0]hex-2-enyl)-2,3-dioxobutanoate
CID 57182313
(5-hydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-yl) 2-methylpropanoate
CID 141235288
[(1S,3R,4R,6S)-2-hydroxy-3,4,5,6-tetrakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate
CID 93045526
(2,2-dibromocyclopropyl) 2-methylpropanoate
CID 134894365

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 2-methylpropanoate?
The IUPAC name of [(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 2-methylpropanoate (CID 162843176) is [(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 2-methylpropanoate.
What is the SMILES notation for [(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 2-methylpropanoate?
The canonical SMILES for [(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 2-methylpropanoate is CC1=CC[C@H]2[C@@H](OC(=O)C(C)C)[C@@H]1C2(C)C.
What is the InChIKey of [(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 2-methylpropanoate?
The InChIKey is OSMPHXXLRXFVBK-QJPTWQEYSA-N. The full InChI is InChI=1S/C14H22O2/c1-8(2)13(15)16-12-10-7-6-9(3)11(12)14(10,4)5/h6,8,10-12H,7H2,1-5H3/t10-,11+,12+/m0/s1.
What are the key properties of [(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 2-methylpropanoate?
[(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 2-methylpropanoate has a molecular weight of 222.33 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 2-methylpropanoate is sourced from PubChem (CID 162843176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).