methoxymethyl 3-(3,3-dimethylbutanoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

C16H24O4 — CID 59108160

IUPACmethoxymethyl 3-(3,3-dimethylbutanoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOCOC(=O)C1C2C=CC(C2)C1C(=O)CC(C)(C)C
InChIInChI=1S/C16H24O4/c1-16(2,3)8-12(17)13-10-5-6-11(7-10)14(13)15(18)20-9-19-4/h5-6,10-11,13-14H,7-9H2,1-4H3
InChIKeyJPYKTYUZWLBSHF-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.58
Rot. Bonds5

About methoxymethyl 3-(3,3-dimethylbutanoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

methoxymethyl 3-(3,3-dimethylbutanoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 59108160) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is methoxymethyl 3-(3,3-dimethylbutanoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethoxymethyl 3-(3,3-dimethylbutanoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID59108160
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namemethoxymethyl 3-(3,3-dimethylbutanoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOCOC(=O)C1C2C=CC(C2)C1C(=O)CC(C)(C)C
InChIInChI=1S/C16H24O4/c1-16(2,3)8-12(17)13-10-5-6-11(7-10)14(13)15(18)20-9-19-4/h5-6,10-11,13-14H,7-9H2,1-4H3
InChIKeyJPYKTYUZWLBSHF-UHFFFAOYSA-N
XLogP2.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Dimethyl 1-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 14563517
Dimethyl 2,3-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 13003701
Methyl 3-acetylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 72765480
methyl 2-[(3aR,7aS)-3-oxo-2,4,7,7a-tetrahydro-1H-inden-3a-yl]acetate
CID 12807079
5-Methyl-5-octyloxycarbonylnorborn-2-ene
CID 129761728
Dimethyl 1,4,7-trimethyl-5-norbornene-2,3-dicarboxylate
CID 129803516
methyl (1S,2R,4S)-2-(2-methoxy-2-oxoethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134894154
methyl (4S,5S,6Z)-4,5,6,8,10-pentamethyl-2-oxotricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate
CID 154721877
Bicyclo[2.2.1]hept-5-ene-1,2-dicarboxylic acid, dimethyl ester
CID 580211
methyl 1-[2-[(1R)-1-methyl-2-oxo-3-propan-2-ylcyclopentyl]ethyl]cyclohexa-2,5-diene-1-carboxylate
CID 11573070
Methyl 4-(bicyclo[2.2.1]hept-5-en-2-yl)-4-oxobutanoate
CID 12518153
Methyl 2-(3-oxobutyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 12548511

Frequently Asked Questions

What is the IUPAC name of methoxymethyl 3-(3,3-dimethylbutanoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methoxymethyl 3-(3,3-dimethylbutanoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 59108160) is methoxymethyl 3-(3,3-dimethylbutanoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methoxymethyl 3-(3,3-dimethylbutanoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methoxymethyl 3-(3,3-dimethylbutanoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is COCOC(=O)C1C2C=CC(C2)C1C(=O)CC(C)(C)C.
What is the InChIKey of methoxymethyl 3-(3,3-dimethylbutanoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is JPYKTYUZWLBSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-16(2,3)8-12(17)13-10-5-6-11(7-10)14(13)15(18)20-9-19-4/h5-6,10-11,13-14H,7-9H2,1-4H3.
What are the key properties of methoxymethyl 3-(3,3-dimethylbutanoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
methoxymethyl 3-(3,3-dimethylbutanoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 280.36 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethyl 3-(3,3-dimethylbutanoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 59108160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).