trimethyl 6-methylidenecycloheptane-1,1,4-tricarboxylate

C14H20O6 — CID 10660694

IUPACtrimethyl 6-methylidenecycloheptane-1,1,4-tricarboxylate
SMILESC=C1CC(C(=O)OC)CCC(C(=O)OC)(C(=O)OC)C1
InChIInChI=1S/C14H20O6/c1-9-7-10(11(15)18-2)5-6-14(8-9,12(16)19-3)13(17)20-4/h10H,1,5-8H2,2-4H3
InChIKeyWYPJIWDEEDPZIS-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.24
Rot. Bonds3

About trimethyl 6-methylidenecycloheptane-1,1,4-tricarboxylate

trimethyl 6-methylidenecycloheptane-1,1,4-tricarboxylate (PubChem CID 10660694) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is trimethyl 6-methylidenecycloheptane-1,1,4-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 6-methylidenecycloheptane-1,1,4-tricarboxylate
PubChem CID10660694
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Nametrimethyl 6-methylidenecycloheptane-1,1,4-tricarboxylate
SMILESC=C1CC(C(=O)OC)CCC(C(=O)OC)(C(=O)OC)C1
InChIInChI=1S/C14H20O6/c1-9-7-10(11(15)18-2)5-6-14(8-9,12(16)19-3)13(17)20-4/h10H,1,5-8H2,2-4H3
InChIKeyWYPJIWDEEDPZIS-UHFFFAOYSA-N
XLogP1.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.24
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Orxgagxxnjswfj-uhfffaoysa-
CID 10890027
Dimethyl 2-(2-methylenecyclohexyl)malonate
CID 13095670
Diethyl 2-(4-methylpent-4-enyl)propanedioate
CID 15529233
Methyl 2-oxo-1-prop-2-enylcycloheptane-1-carboxylate
CID 10242223
diethyl (1S,5R)-6,7-dimethylidenebicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 11173101
Dimethyl 2-(3-ethenylidenenonan-2-yl)propanedioate
CID 11312093
Dimethyl 3-methylidene-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 11791244
Dimethyl 3-methylidenecyclohexane-1,1-dicarboxylate
CID 12931907
Dimethyl 3,4-dimethylene-1,1-cyclohexanedicarboxylate
CID 14271077
Dimethyl 3-methylidene-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate
CID 15664802
dimethyl (2E)-2-(iodomethylidene)cycloheptane-1,1-dicarboxylate
CID 44221808
methyl (1R,6S)-5-methylidene-9-oxobicyclo[4.2.1]nonane-1-carboxylate
CID 49793411

Frequently Asked Questions

What is the IUPAC name of trimethyl 6-methylidenecycloheptane-1,1,4-tricarboxylate?
The IUPAC name of trimethyl 6-methylidenecycloheptane-1,1,4-tricarboxylate (CID 10660694) is trimethyl 6-methylidenecycloheptane-1,1,4-tricarboxylate.
What is the SMILES notation for trimethyl 6-methylidenecycloheptane-1,1,4-tricarboxylate?
The canonical SMILES for trimethyl 6-methylidenecycloheptane-1,1,4-tricarboxylate is C=C1CC(C(=O)OC)CCC(C(=O)OC)(C(=O)OC)C1.
What is the InChIKey of trimethyl 6-methylidenecycloheptane-1,1,4-tricarboxylate?
The InChIKey is WYPJIWDEEDPZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6/c1-9-7-10(11(15)18-2)5-6-14(8-9,12(16)19-3)13(17)20-4/h10H,1,5-8H2,2-4H3.
What are the key properties of trimethyl 6-methylidenecycloheptane-1,1,4-tricarboxylate?
trimethyl 6-methylidenecycloheptane-1,1,4-tricarboxylate has a molecular weight of 284.31 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 6-methylidenecycloheptane-1,1,4-tricarboxylate is sourced from PubChem (CID 10660694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).