trimethyl 4-prop-1-en-2-ylcyclopentane-1,1,3-tricarboxylate

C14H20O6 — CID 134900408

IUPACtrimethyl 4-prop-1-en-2-ylcyclopentane-1,1,3-tricarboxylate
SMILESC=C(C)C1CC(C(=O)OC)(C(=O)OC)CC1C(=O)OC
InChIInChI=1S/C14H20O6/c1-8(2)9-6-14(12(16)19-4,13(17)20-5)7-10(9)11(15)18-3/h9-10H,1,6-7H2,2-5H3
InChIKeyNVENNKYMFPYEFM-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.09
Rot. Bonds4

About trimethyl 4-prop-1-en-2-ylcyclopentane-1,1,3-tricarboxylate

trimethyl 4-prop-1-en-2-ylcyclopentane-1,1,3-tricarboxylate (PubChem CID 134900408) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is trimethyl 4-prop-1-en-2-ylcyclopentane-1,1,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 4-prop-1-en-2-ylcyclopentane-1,1,3-tricarboxylate
PubChem CID134900408
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Nametrimethyl 4-prop-1-en-2-ylcyclopentane-1,1,3-tricarboxylate
SMILESC=C(C)C1CC(C(=O)OC)(C(=O)OC)CC1C(=O)OC
InChIInChI=1S/C14H20O6/c1-8(2)9-6-14(12(16)19-4,13(17)20-5)7-10(9)11(15)18-3/h9-10H,1,6-7H2,2-5H3
InChIKeyNVENNKYMFPYEFM-UHFFFAOYSA-N
XLogP1.09
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.09
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

Dimethyl 3-(2-methoxypropan-2-yl)-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11521873
Tetramethyl 3a-methyl-2-methylene-5-oxo-6a-propyloctahydro-1,3,4,6-pentalenetetracarboxylate
CID 494891
Dimethyl 2-ethenylcyclopentane-1,1-dicarboxylate
CID 10703747
dimethyl (2R)-2-ethenylcyclopentane-1,1-dicarboxylate
CID 11085103
cis-diethyl (2S,5R)-2-methyl-5-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 11161506
dimethyl (3aR,8aS)-7-methyl-3,3a,4,5,6,8a-hexahydro-1H-azulene-2,2-dicarboxylate
CID 11550727
Dimethyl 3-methylidene-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 11791244
trans-dimethyl (2R,3R)-3-ethenyl-2-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11957932
Trimethyl 4-vinyl-1,1,3-cyclopentanetricarboxylate
CID 14120308
Dimethyl 3-(2-hydroxypropan-2-yl)-4-methylidenecyclopentane-1,1-dicarboxylate
CID 15483044
Dimethyl 3-methylidene-4-(2-oxoethyl)cyclopentane-1,1-dicarboxylate
CID 15664802
Dimethyl 3-formyl-4-methylidene-3-propan-2-ylcyclopentane-1,1-dicarboxylate
CID 50906548

Frequently Asked Questions

What is the IUPAC name of trimethyl 4-prop-1-en-2-ylcyclopentane-1,1,3-tricarboxylate?
The IUPAC name of trimethyl 4-prop-1-en-2-ylcyclopentane-1,1,3-tricarboxylate (CID 134900408) is trimethyl 4-prop-1-en-2-ylcyclopentane-1,1,3-tricarboxylate.
What is the SMILES notation for trimethyl 4-prop-1-en-2-ylcyclopentane-1,1,3-tricarboxylate?
The canonical SMILES for trimethyl 4-prop-1-en-2-ylcyclopentane-1,1,3-tricarboxylate is C=C(C)C1CC(C(=O)OC)(C(=O)OC)CC1C(=O)OC.
What is the InChIKey of trimethyl 4-prop-1-en-2-ylcyclopentane-1,1,3-tricarboxylate?
The InChIKey is NVENNKYMFPYEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6/c1-8(2)9-6-14(12(16)19-4,13(17)20-5)7-10(9)11(15)18-3/h9-10H,1,6-7H2,2-5H3.
What are the key properties of trimethyl 4-prop-1-en-2-ylcyclopentane-1,1,3-tricarboxylate?
trimethyl 4-prop-1-en-2-ylcyclopentane-1,1,3-tricarboxylate has a molecular weight of 284.31 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 4-prop-1-en-2-ylcyclopentane-1,1,3-tricarboxylate is sourced from PubChem (CID 134900408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).