(4,7,7-trimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl) acetate

C12H18O3 — CID 539272

IUPAC(4,7,7-trimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl) acetate
SMILESCC(=O)OC12CCC(C)(C(=O)C1)C2(C)C
InChIInChI=1S/C12H18O3/c1-8(13)15-12-6-5-11(4,9(14)7-12)10(12,2)3/h5-7H2,1-4H3
InChIKeyURGGFAVLEJJAOX-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.09
Rot. Bonds1

About (4,7,7-trimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl) acetate

(4,7,7-trimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl) acetate (PubChem CID 539272) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (4,7,7-trimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl) acetate.

Molecular Properties

Compound Name(4,7,7-trimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl) acetate
PubChem CID539272
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(4,7,7-trimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl) acetate
SMILESCC(=O)OC12CCC(C)(C(=O)C1)C2(C)C
InChIInChI=1S/C12H18O3/c1-8(13)15-12-6-5-11(4,9(14)7-12)10(12,2)3/h5-7H2,1-4H3
InChIKeyURGGFAVLEJJAOX-UHFFFAOYSA-N
XLogP2.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6545332
(1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
CID 6933722
N-(4-methoxyphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 2928915
(1R,4S)-N-(4-methoxyphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 887118
(1S,4S)-N,4,7,7-tetramethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98138014
[(1S,6S)-6-methyl-1-bicyclo[4.1.0]heptanyl] acetate
CID 10442084
4,7,7-trimethyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 2975634
(4-methoxycarbonylphenyl) (1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
CID 7366746
(1S,4R)-4,7,7-trimethyl-N-(5-methyl-1,2-oxazol-3-yl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 7394494
4-(difluoromethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 170691408
(1-methylcyclobutyl) acetate
CID 13396130
N'-(4-methoxybenzoyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide
CID 4728354

Frequently Asked Questions

What is the IUPAC name of (4,7,7-trimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl) acetate?
The IUPAC name of (4,7,7-trimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl) acetate (CID 539272) is (4,7,7-trimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl) acetate.
What is the SMILES notation for (4,7,7-trimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl) acetate?
The canonical SMILES for (4,7,7-trimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl) acetate is CC(=O)OC12CCC(C)(C(=O)C1)C2(C)C.
What is the InChIKey of (4,7,7-trimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl) acetate?
The InChIKey is URGGFAVLEJJAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-8(13)15-12-6-5-11(4,9(14)7-12)10(12,2)3/h5-7H2,1-4H3.
What are the key properties of (4,7,7-trimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl) acetate?
(4,7,7-trimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl) acetate has a molecular weight of 210.27 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,7,7-trimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl) acetate is sourced from PubChem (CID 539272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).