7,7-dimethyl-1-(propoxymethyl)bicyclo[2.2.1]heptan-2-one

C13H22O2 — CID 174396903

IUPAC7,7-dimethyl-1-(propoxymethyl)bicyclo[2.2.1]heptan-2-one
SMILESCCCOCC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C13H22O2/c1-4-7-15-9-13-6-5-10(8-11(13)14)12(13,2)3/h10H,4-9H2,1-3H3
InChIKeyYRVGWTCRRWVNNB-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.81
Rot. Bonds4

About 7,7-dimethyl-1-(propoxymethyl)bicyclo[2.2.1]heptan-2-one

7,7-dimethyl-1-(propoxymethyl)bicyclo[2.2.1]heptan-2-one (PubChem CID 174396903) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 7,7-dimethyl-1-(propoxymethyl)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name7,7-dimethyl-1-(propoxymethyl)bicyclo[2.2.1]heptan-2-one
PubChem CID174396903
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name7,7-dimethyl-1-(propoxymethyl)bicyclo[2.2.1]heptan-2-one
SMILESCCCOCC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C13H22O2/c1-4-7-15-9-13-6-5-10(8-11(13)14)12(13,2)3/h10H,4-9H2,1-3H3
InChIKeyYRVGWTCRRWVNNB-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7,7-dimethyl-1-(2-methylpropoxymethyl)bicyclo[2.2.1]heptan-2-one
CID 174300096
CID 90772571
CID 90772571
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfamate
CID 174754651
[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methyl sulfite
CID 59434273
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl dihydrogen phosphate
CID 174251091
1-[3-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)propyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 122603320
7,7-dimethyl-1-(sulfenatooxyperoxymethyl)bicyclo[2.2.1]heptan-2-one
CID 140699391
7,7-dimethyl-1-(phenoxymethyl)bicyclo[2.2.1]heptan-2-one
CID 174371835
1-(hydroxysulfanyloxyperoxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 90295272
2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)acetamide
CID 174448310
N-(3-butoxypropyl)-1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 2422571
(1R)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one
CID 121356054

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1-(propoxymethyl)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 7,7-dimethyl-1-(propoxymethyl)bicyclo[2.2.1]heptan-2-one (CID 174396903) is 7,7-dimethyl-1-(propoxymethyl)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 7,7-dimethyl-1-(propoxymethyl)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 7,7-dimethyl-1-(propoxymethyl)bicyclo[2.2.1]heptan-2-one is CCCOCC12CCC(CC1=O)C2(C)C.
What is the InChIKey of 7,7-dimethyl-1-(propoxymethyl)bicyclo[2.2.1]heptan-2-one?
The InChIKey is YRVGWTCRRWVNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-4-7-15-9-13-6-5-10(8-11(13)14)12(13,2)3/h10H,4-9H2,1-3H3.
What are the key properties of 7,7-dimethyl-1-(propoxymethyl)bicyclo[2.2.1]heptan-2-one?
7,7-dimethyl-1-(propoxymethyl)bicyclo[2.2.1]heptan-2-one has a molecular weight of 210.32 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1-(propoxymethyl)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 174396903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).