methyl 9,9-dimethoxybicyclo[3.3.1]nonane-3-carboxylate

C13H22O4 — CID 90810756

IUPACmethyl 9,9-dimethoxybicyclo[3.3.1]nonane-3-carboxylate
SMILESCOC(=O)C1CC2CCCC(C1)C2(OC)OC
InChIInChI=1S/C13H22O4/c1-15-12(14)9-7-10-5-4-6-11(8-9)13(10,16-2)17-3/h9-11H,4-8H2,1-3H3
InChIKeyPSDMDXYMOWJTEU-UHFFFAOYSA-N
MW242.31 g/mol
LogP1.97
Rot. Bonds3

About methyl 9,9-dimethoxybicyclo[3.3.1]nonane-3-carboxylate

methyl 9,9-dimethoxybicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 90810756) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is methyl 9,9-dimethoxybicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Namemethyl 9,9-dimethoxybicyclo[3.3.1]nonane-3-carboxylate
PubChem CID90810756
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namemethyl 9,9-dimethoxybicyclo[3.3.1]nonane-3-carboxylate
SMILESCOC(=O)C1CC2CCCC(C1)C2(OC)OC
InChIInChI=1S/C13H22O4/c1-15-12(14)9-7-10-5-4-6-11(8-9)13(10,16-2)17-3/h9-11H,4-8H2,1-3H3
InChIKeyPSDMDXYMOWJTEU-UHFFFAOYSA-N
XLogP1.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.97
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 8,8-dimethoxybicyclo[3.2.1]octane-6-carboxylate
CID 102415899
trans-dimethyl (1R,3R)-cyclohexane-1,3-dicarboxylate
CID 83819230
methyl cyclobutanecarboxylate;hydrate
CID 175300594
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
methyl 3-(1-nitrocyclopentyl)cyclohexane-1-carboxylate
CID 91588725
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
methyl 9-methyl-9-azabicyclo[3.3.1]nonane-3-carboxylate
CID 171936317
cis-methyl (1R,3S)-3-methylcyclohexane-1-carboxylate
CID 91799283
methyl (1S)-3-methylcyclohexane-1-carboxylate
CID 89338226
cis-methyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
CID 58952956
methyl (1R,5R)-8-hydroxyiminobicyclo[3.2.1]octane-3-carboxylate
CID 98469608
methyl 3-(methylamino)cyclobutane-1-carboxylate
CID 122164415

Frequently Asked Questions

What is the IUPAC name of methyl 9,9-dimethoxybicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of methyl 9,9-dimethoxybicyclo[3.3.1]nonane-3-carboxylate (CID 90810756) is methyl 9,9-dimethoxybicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for methyl 9,9-dimethoxybicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for methyl 9,9-dimethoxybicyclo[3.3.1]nonane-3-carboxylate is COC(=O)C1CC2CCCC(C1)C2(OC)OC.
What is the InChIKey of methyl 9,9-dimethoxybicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is PSDMDXYMOWJTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-15-12(14)9-7-10-5-4-6-11(8-9)13(10,16-2)17-3/h9-11H,4-8H2,1-3H3.
What are the key properties of methyl 9,9-dimethoxybicyclo[3.3.1]nonane-3-carboxylate?
methyl 9,9-dimethoxybicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 242.31 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9,9-dimethoxybicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 90810756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).