(2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)methyl acetate

C13H20O2 — CID 155673445

IUPAC(2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)methyl acetate
SMILESC=C1C2CCC(COC(C)=O)(C2)C1(C)C
InChIInChI=1S/C13H20O2/c1-9-11-5-6-13(7-11,12(9,3)4)8-15-10(2)14/h11H,1,5-8H2,2-4H3
InChIKeyICNLEUZUVXTUHZ-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.93
Rot. Bonds2

About (2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)methyl acetate

(2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)methyl acetate (PubChem CID 155673445) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)methyl acetate.

Molecular Properties

Compound Name(2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)methyl acetate
PubChem CID155673445
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)methyl acetate
SMILESC=C1C2CCC(COC(C)=O)(C2)C1(C)C
InChIInChI=1S/C13H20O2/c1-9-11-5-6-13(7-11,12(9,3)4)8-15-10(2)14/h11H,1,5-8H2,2-4H3
InChIKeyICNLEUZUVXTUHZ-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 140650831
N-(2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)acetamide
CID 15226169
[(3R)-1-(acetyloxymethyl)-3-methylcyclohexyl]methyl acetate
CID 168973953
2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptan-1-amine
CID 21387451
[1-(sulfanylmethyl)cyclopropyl]methyl acetate
CID 150919960
[8-(acetyloxymethyl)-2,2,7,7-tetrafluoro-1-tricyclo[4.3.1.13,8]undecanyl]methyl acetate
CID 167886348
1-[(2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)sulfonyl]-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane
CID 175728927
[2-methylidene-1-(methylsulfonyloxymethyl)cyclopropyl]methyl acetate
CID 135080293
(1,3-dihydroxy-2,2-dimethylcyclopentyl)methyl acetate
CID 156768140
[2,8,8-tris(acetyloxymethyl)-5-oxo-1,3,3a,4,7,9-hexahydrocyclopenta[e]azulen-2-yl]methyl acetate
CID 101022154
[(5S,9R)-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 71578155
(1-aminocyclopropyl)methyl acetate
CID 150213578

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)methyl acetate?
The IUPAC name of (2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)methyl acetate (CID 155673445) is (2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)methyl acetate.
What is the SMILES notation for (2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)methyl acetate?
The canonical SMILES for (2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)methyl acetate is C=C1C2CCC(COC(C)=O)(C2)C1(C)C.
What is the InChIKey of (2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)methyl acetate?
The InChIKey is ICNLEUZUVXTUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-9-11-5-6-13(7-11,12(9,3)4)8-15-10(2)14/h11H,1,5-8H2,2-4H3.
What are the key properties of (2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)methyl acetate?
(2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)methyl acetate has a molecular weight of 208.30 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)methyl acetate is sourced from PubChem (CID 155673445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).