methyl 7-(dimethoxymethyl)bicyclo[2.2.1]heptane-1-carboxylate

C12H20O4 — CID 554827

IUPACmethyl 7-(dimethoxymethyl)bicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)C12CCC(CC1)C2C(OC)OC
InChIInChI=1S/C12H20O4/c1-14-10(15-2)9-8-4-6-12(9,7-5-8)11(13)16-3/h8-10H,4-7H2,1-3H3
InChIKeyONJSKANEDMHPTJ-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.58
Rot. Bonds4

About methyl 7-(dimethoxymethyl)bicyclo[2.2.1]heptane-1-carboxylate

methyl 7-(dimethoxymethyl)bicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 554827) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl 7-(dimethoxymethyl)bicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 7-(dimethoxymethyl)bicyclo[2.2.1]heptane-1-carboxylate
PubChem CID554827
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namemethyl 7-(dimethoxymethyl)bicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)C12CCC(CC1)C2C(OC)OC
InChIInChI=1S/C12H20O4/c1-14-10(15-2)9-8-4-6-12(9,7-5-8)11(13)16-3/h8-10H,4-7H2,1-3H3
InChIKeyONJSKANEDMHPTJ-UHFFFAOYSA-N
XLogP1.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,2R,5R)-1-(1,3-dioxolan-2-ylmethyl)-2-methyl-5-propan-2-ylcyclopentane-1-carboxylate
CID 56595628
Methyl 7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylate
CID 14023805
Bicyclo[2.2.1]heptane-1,2-dicarboxylic acid, dimethyl ester
CID 581033
7-Hydroxymethylbicyclo[2.2.1]heptane-1-carboxylic acid, methyl ester
CID 586722
Ethyl 3-(diethoxymethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 12800684
Ethyl 2-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanoate
CID 13039161
Bis(2-methylpropyl) 2-(1-bicyclo[2.2.1]heptanyl)butanedioate
CID 18450376
Bis(2,2-dimethylpropyl) 2-(1-bicyclo[2.2.1]heptanyl)butanedioate
CID 18450385
3-(Diethoxymethyl)-4-methylbicyclo[2.2.1]heptane-2-carbaldehyde
CID 20225733
Methyl 2-(2-methoxy-2-oxoethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20603612
1-Ethoxypropyl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate
CID 20697966
Oxolan-2-yl 5-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate
CID 20698005

Frequently Asked Questions

What is the IUPAC name of methyl 7-(dimethoxymethyl)bicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of methyl 7-(dimethoxymethyl)bicyclo[2.2.1]heptane-1-carboxylate (CID 554827) is methyl 7-(dimethoxymethyl)bicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for methyl 7-(dimethoxymethyl)bicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for methyl 7-(dimethoxymethyl)bicyclo[2.2.1]heptane-1-carboxylate is COC(=O)C12CCC(CC1)C2C(OC)OC.
What is the InChIKey of methyl 7-(dimethoxymethyl)bicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is ONJSKANEDMHPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-14-10(15-2)9-8-4-6-12(9,7-5-8)11(13)16-3/h8-10H,4-7H2,1-3H3.
What are the key properties of methyl 7-(dimethoxymethyl)bicyclo[2.2.1]heptane-1-carboxylate?
methyl 7-(dimethoxymethyl)bicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(dimethoxymethyl)bicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 554827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).