trimethyl (2E)-bicyclo[6.2.1]undeca-1(11),2-diene-2,9,9-tricarboxylate

C17H22O6 — CID 14903699

IUPACtrimethyl (2E)-bicyclo[6.2.1]undeca-1(11),2-diene-2,9,9-tricarboxylate
SMILESCOC(=O)/C1=C/CCCCC2C=C1CC2(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H22O6/c1-21-14(18)13-8-6-4-5-7-12-9-11(13)10-17(12,15(19)22-2)16(20)23-3/h8-9,12H,4-7,10H2,1-3H3/b13-8+
InChIKeyCQJYHDGEFRUVDU-MDWZMJQESA-N
MW322.36 g/mol
LogP1.94
Rot. Bonds3

About trimethyl (2E)-bicyclo[6.2.1]undeca-1(11),2-diene-2,9,9-tricarboxylate

trimethyl (2E)-bicyclo[6.2.1]undeca-1(11),2-diene-2,9,9-tricarboxylate (PubChem CID 14903699) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is trimethyl (2E)-bicyclo[6.2.1]undeca-1(11),2-diene-2,9,9-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (2E)-bicyclo[6.2.1]undeca-1(11),2-diene-2,9,9-tricarboxylate
PubChem CID14903699
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Nametrimethyl (2E)-bicyclo[6.2.1]undeca-1(11),2-diene-2,9,9-tricarboxylate
SMILESCOC(=O)/C1=C/CCCCC2C=C1CC2(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H22O6/c1-21-14(18)13-8-6-4-5-7-12-9-11(13)10-17(12,15(19)22-2)16(20)23-3/h8-9,12H,4-7,10H2,1-3H3/b13-8+
InChIKeyCQJYHDGEFRUVDU-MDWZMJQESA-N
XLogP1.94
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(1E,3Z)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylic acid
CID 23786459
dimethyl (3aR,7R,8aS)-7-isopropyl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate
CID 11087617
methyl (1E,3Z,6R,7R)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-3-yl)ethyl]cyclodeca-1,3-diene-1-carboxylate
CID 5478970
15-Deoxypulic acid
CID 38362192
(1E,3Z,6S,7S)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylic acid
CID 38362201
methyl 1,2-dimethyl-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4,5-tetrahydrobenzo[7]annulene-6-carboxylate
CID 75152145
methyl (1E,3Z,6R,7R)-6-(3-methoxy-3-oxopropyl)-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate
CID 162868445
methyl (1E,3Z,6R,7R)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylate
CID 163055192
Dimethyl 6-(ethoxymethyl)-1,3,4,5-tetrahydroindene-2,2-dicarboxylate
CID 11514854
methyl (3aR,5E,9E,12aS)-3a,6,10-trimethyl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-1-carboxylate
CID 11543809
dimethyl 5,6-bis(methoxymethyl)-3a-methyl-3,4-dihydro-1H-indene-2,2-dicarboxylate
CID 11667236
methyl (3R,3aR)-3a,5a-dimethyl-3-propan-2-yl-2,3,4,5,6,7-hexahydrobenzo[f]azulene-9-carboxylate
CID 12172108

Frequently Asked Questions

What is the IUPAC name of trimethyl (2E)-bicyclo[6.2.1]undeca-1(11),2-diene-2,9,9-tricarboxylate?
The IUPAC name of trimethyl (2E)-bicyclo[6.2.1]undeca-1(11),2-diene-2,9,9-tricarboxylate (CID 14903699) is trimethyl (2E)-bicyclo[6.2.1]undeca-1(11),2-diene-2,9,9-tricarboxylate.
What is the SMILES notation for trimethyl (2E)-bicyclo[6.2.1]undeca-1(11),2-diene-2,9,9-tricarboxylate?
The canonical SMILES for trimethyl (2E)-bicyclo[6.2.1]undeca-1(11),2-diene-2,9,9-tricarboxylate is COC(=O)/C1=C/CCCCC2C=C1CC2(C(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl (2E)-bicyclo[6.2.1]undeca-1(11),2-diene-2,9,9-tricarboxylate?
The InChIKey is CQJYHDGEFRUVDU-MDWZMJQESA-N. The full InChI is InChI=1S/C17H22O6/c1-21-14(18)13-8-6-4-5-7-12-9-11(13)10-17(12,15(19)22-2)16(20)23-3/h8-9,12H,4-7,10H2,1-3H3/b13-8+.
What are the key properties of trimethyl (2E)-bicyclo[6.2.1]undeca-1(11),2-diene-2,9,9-tricarboxylate?
trimethyl (2E)-bicyclo[6.2.1]undeca-1(11),2-diene-2,9,9-tricarboxylate has a molecular weight of 322.36 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (2E)-bicyclo[6.2.1]undeca-1(11),2-diene-2,9,9-tricarboxylate is sourced from PubChem (CID 14903699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).