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

C11H15O2- — CID 50937784

IUPAC(2E)-2-[(1S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene]acetate
SMILESCC1(C)/C(=C/C(=O)[O-])[C@H]2CC[C@H]1C2
InChIInChI=1S/C11H16O2/c1-11(2)8-4-3-7(5-8)9(11)6-10(12)13/h6-8H,3-5H2,1-2H3,(H,12,13)/p-1/b9-6+/t7-,8-/m0/s1
InChIKeyXXBXCBIFNWCCMR-YCZQLVKWSA-M
MW179.24 g/mol
LogP1.12
Rot. Bonds1

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

(2E)-2-[(1S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene]acetate (PubChem CID 50937784) has the molecular formula C11H15O2- and a molecular weight of 179.24 g/mol. Its IUPAC name is (2E)-2-[(1S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene]acetate.

Molecular Properties

Compound Name(2E)-2-[(1S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene]acetate
PubChem CID50937784
Molecular FormulaC11H15O2-
Molecular Weight179.24 g/mol
Exact Mass179.11
IUPAC Name(2E)-2-[(1S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene]acetate
SMILESCC1(C)/C(=C/C(=O)[O-])[C@H]2CC[C@H]1C2
InChIInChI=1S/C11H16O2/c1-11(2)8-4-3-7(5-8)9(11)6-10(12)13/h6-8H,3-5H2,1-2H3,(H,12,13)/p-1/b9-6+/t7-,8-/m0/s1
InChIKeyXXBXCBIFNWCCMR-YCZQLVKWSA-M
XLogP1.12
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 51.12
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,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene]acetate
CID 7324932
methyl 2-[(1S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene]acetate
CID 162953192
(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
(3Z)-2,2-dimethyl-3-(nitromethylidene)bicyclo[2.2.1]heptane
CID 177403291
(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
2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;methanol
CID 19065853
4-[5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene)-2-methylpenta-1,3-dienyl]benzoic acid
CID 56634989
[(Z)-(3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene)amino]urea
CID 6284943
(1S,4R)-3-ethenylidene-2,2-dimethylbicyclo[2.2.1]heptane
CID 11105521

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(1S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene]acetate?
The IUPAC name of (2E)-2-[(1S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene]acetate (CID 50937784) is (2E)-2-[(1S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene]acetate.
What is the SMILES notation for (2E)-2-[(1S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene]acetate?
The canonical SMILES for (2E)-2-[(1S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene]acetate is CC1(C)/C(=C/C(=O)[O-])[C@H]2CC[C@H]1C2.
What is the InChIKey of (2E)-2-[(1S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene]acetate?
The InChIKey is XXBXCBIFNWCCMR-YCZQLVKWSA-M. The full InChI is InChI=1S/C11H16O2/c1-11(2)8-4-3-7(5-8)9(11)6-10(12)13/h6-8H,3-5H2,1-2H3,(H,12,13)/p-1/b9-6+/t7-,8-/m0/s1.
What are the key properties of (2E)-2-[(1S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene]acetate?
(2E)-2-[(1S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene]acetate has a molecular weight of 179.24 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(1S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene]acetate is sourced from PubChem (CID 50937784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).