dimethyl 2-methyltetracyclo[4.3.0.01,3.07,9]nonane-4,5-dicarboxylate

C14H18O4 — CID 123457711

IUPACdimethyl 2-methyltetracyclo[4.3.0.01,3.07,9]nonane-4,5-dicarboxylate
SMILESCOC(=O)C1C(C(=O)OC)C2C(C)C23C2CC2C13
InChIInChI=1S/C14H18O4/c1-5-10-8(12(15)17-2)9(13(16)18-3)11-6-4-7(6)14(5,10)11/h5-11H,4H2,1-3H3
InChIKeyBWMPHOGPOKQETQ-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.10
Rot. Bonds2

About dimethyl 2-methyltetracyclo[4.3.0.01,3.07,9]nonane-4,5-dicarboxylate

dimethyl 2-methyltetracyclo[4.3.0.01,3.07,9]nonane-4,5-dicarboxylate (PubChem CID 123457711) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is dimethyl 2-methyltetracyclo[4.3.0.01,3.07,9]nonane-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-methyltetracyclo[4.3.0.01,3.07,9]nonane-4,5-dicarboxylate
PubChem CID123457711
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namedimethyl 2-methyltetracyclo[4.3.0.01,3.07,9]nonane-4,5-dicarboxylate
SMILESCOC(=O)C1C(C(=O)OC)C2C(C)C23C2CC2C13
InChIInChI=1S/C14H18O4/c1-5-10-8(12(15)17-2)9(13(16)18-3)11-6-4-7(6)14(5,10)11/h5-11H,4H2,1-3H3
InChIKeyBWMPHOGPOKQETQ-UHFFFAOYSA-N
XLogP1.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl (1R,3S,5R,7R)-pentacyclo[5.4.1.03,10.05,9.08,11]dodecane-2,6-dicarboxylate
CID 99959650
dimethyl 2,5-dihydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylate
CID 15040134
dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate
CID 94034772
dimethyl (8S,9R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,9-dicarboxylate
CID 44723366
tetramethyl hexacyclo[8.4.1.13,8.02,9.04,7.011,14]hexadecane-5,6,12,13-tetracarboxylate
CID 139948153
dimethyl (10R,11S)-pentacyclo[5.4.0.02,4.03,9.06,8]undecane-10,11-dicarboxylate
CID 71127857
methyl (1S,1aS,1bR,5S,5aR,6aR)-5-hydroxy-1b-methyl-1a,2,3,4,5,5a,6,6a-octahydro-1H-cyclopropa[a]indene-1-carboxylate
CID 53474437
dimethyl (1R,2R,3R,4S,5R,6S,7R,8S,9S,10R)-hexacyclo[6.6.0.01,10.02,7.05,10.06,9]tetradecane-3,4-dicarboxylate
CID 124788715
3,5,6-tris(methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 20810647
methyl bicyclo[4.1.0]heptane-7-carboxylate
CID 534051
dimethyl (1S,2S,4S,5S)-2-aminobicyclo[2.1.1]hexane-2,5-dicarboxylate
CID 10536541
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methyltetracyclo[4.3.0.01,3.07,9]nonane-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-methyltetracyclo[4.3.0.01,3.07,9]nonane-4,5-dicarboxylate (CID 123457711) is dimethyl 2-methyltetracyclo[4.3.0.01,3.07,9]nonane-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-methyltetracyclo[4.3.0.01,3.07,9]nonane-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-methyltetracyclo[4.3.0.01,3.07,9]nonane-4,5-dicarboxylate is COC(=O)C1C(C(=O)OC)C2C(C)C23C2CC2C13.
What is the InChIKey of dimethyl 2-methyltetracyclo[4.3.0.01,3.07,9]nonane-4,5-dicarboxylate?
The InChIKey is BWMPHOGPOKQETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-5-10-8(12(15)17-2)9(13(16)18-3)11-6-4-7(6)14(5,10)11/h5-11H,4H2,1-3H3.
What are the key properties of dimethyl 2-methyltetracyclo[4.3.0.01,3.07,9]nonane-4,5-dicarboxylate?
dimethyl 2-methyltetracyclo[4.3.0.01,3.07,9]nonane-4,5-dicarboxylate has a molecular weight of 250.29 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methyltetracyclo[4.3.0.01,3.07,9]nonane-4,5-dicarboxylate is sourced from PubChem (CID 123457711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).