methyl 2-[(1S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene]acetate

C12H18O2 — CID 162953192

IUPACmethyl 2-[(1S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene]acetate
SMILESCOC(=O)C=C1[C@H]2CC[C@H](C2)C1(C)C
InChIInChI=1S/C12H18O2/c1-12(2)9-5-4-8(6-9)10(12)7-11(13)14-3/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1
InChIKeyLEACCFZBBLMMHM-DTWKUNHWSA-N
MW194.27 g/mol
LogP2.54
Rot. Bonds1

About methyl 2-[(1S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene]acetate

methyl 2-[(1S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene]acetate (PubChem CID 162953192) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is methyl 2-[(1S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene]acetate
PubChem CID162953192
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Namemethyl 2-[(1S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene]acetate
SMILESCOC(=O)C=C1[C@H]2CC[C@H](C2)C1(C)C
InChIInChI=1S/C12H18O2/c1-12(2)9-5-4-8(6-9)10(12)7-11(13)14-3/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1
InChIKeyLEACCFZBBLMMHM-DTWKUNHWSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(1S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene]acetate
CID 50937784
(2E)-2-[(1S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene]acetate
CID 7324932
(1S,3Z,4S)-3-(fluoromethylidene)-2,2-dimethylbicyclo[2.2.1]heptane
CID 98125583
(1R,3E,4R)-3-(fluoromethylidene)-2,2-dimethylbicyclo[2.2.1]heptane
CID 98125587
(Z)-[(1R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene]methanesulfonyl chloride
CID 55279455
(1R,4R)-3,3-dimethylbicyclo[2.2.1]heptan-2-one
CID 98049650
[(Z)-(3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene)methyl]-triethylsilane
CID 140900137
[(Z)-(3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene)amino]urea
CID 6284943
2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;methanol
CID 19065853
methyl 2-(1-methyl-6-oxabicyclo[3.1.0]hexan-2-ylidene)acetate
CID 173368776
4-[5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene)-2-methylpenta-1,3-dienyl]benzoic acid
CID 56634989
methyl (2E)-2-(2,4,4-trimethylcyclopentylidene)acetate
CID 178191203

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene]acetate?
The IUPAC name of methyl 2-[(1S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene]acetate (CID 162953192) is methyl 2-[(1S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene]acetate.
What is the SMILES notation for methyl 2-[(1S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene]acetate?
The canonical SMILES for methyl 2-[(1S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene]acetate is COC(=O)C=C1[C@H]2CC[C@H](C2)C1(C)C.
What is the InChIKey of methyl 2-[(1S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene]acetate?
The InChIKey is LEACCFZBBLMMHM-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H18O2/c1-12(2)9-5-4-8(6-9)10(12)7-11(13)14-3/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1.
What are the key properties of methyl 2-[(1S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene]acetate?
methyl 2-[(1S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene]acetate has a molecular weight of 194.27 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene]acetate is sourced from PubChem (CID 162953192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).