dimethyl (4Z)-3-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclopentane-1,1-dicarboxylate

C16H22O6 — CID 10913917

IUPACdimethyl (4Z)-3-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)C/C1=C/C(=O)OC(C)(C)C
InChIInChI=1S/C16H22O6/c1-10-8-16(13(18)20-5,14(19)21-6)9-11(10)7-12(17)22-15(2,3)4/h7H,1,8-9H2,2-6H3/b11-7-
InChIKeyNVXCZHJMUDFQGC-XFFZJAGNSA-N
MW310.35 g/mol
LogP1.94
Rot. Bonds3

About dimethyl (4Z)-3-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclopentane-1,1-dicarboxylate

dimethyl (4Z)-3-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclopentane-1,1-dicarboxylate (PubChem CID 10913917) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is dimethyl (4Z)-3-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4Z)-3-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclopentane-1,1-dicarboxylate
PubChem CID10913917
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Namedimethyl (4Z)-3-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)C/C1=C/C(=O)OC(C)(C)C
InChIInChI=1S/C16H22O6/c1-10-8-16(13(18)20-5,14(19)21-6)9-11(10)7-12(17)22-15(2,3)4/h7H,1,8-9H2,2-6H3/b11-7-
InChIKeyNVXCZHJMUDFQGC-XFFZJAGNSA-N
XLogP1.94
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diethyl (3E)-3-ethylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 10890391
diethyl (3E)-3-hexylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11023252
sodium 1-[(E)-2-(2-methoxyethoxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1-carboxylate
CID 23676793
Dimethyl 1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 11851445
Dimethyl 1,4-diethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 101218246
methyl 1-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 10564832
diethyl (4Z)-3-methylidene-4-propylidenecyclopentane-1,1-dicarboxylate
CID 11219328
dimethyl (3E)-3-ethylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 13809214
Dimethyl 3-oxo-1,4-di(propan-2-yl)-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 101218247
diethyl (3Z)-3-ethylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 101355863
dimethyl (3Z)-3-(2-methoxy-2-oxoethylidene)cyclopentane-1,1-dicarboxylate
CID 101442461
diethyl (3E,4E)-3,4-bis(2-methoxy-2-oxoethylidene)cyclopentane-1,1-dicarboxylate
CID 101688549

Frequently Asked Questions

What is the IUPAC name of dimethyl (4Z)-3-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl (4Z)-3-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclopentane-1,1-dicarboxylate (CID 10913917) is dimethyl (4Z)-3-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (4Z)-3-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (4Z)-3-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclopentane-1,1-dicarboxylate is C=C1CC(C(=O)OC)(C(=O)OC)C/C1=C/C(=O)OC(C)(C)C.
What is the InChIKey of dimethyl (4Z)-3-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclopentane-1,1-dicarboxylate?
The InChIKey is NVXCZHJMUDFQGC-XFFZJAGNSA-N. The full InChI is InChI=1S/C16H22O6/c1-10-8-16(13(18)20-5,14(19)21-6)9-11(10)7-12(17)22-15(2,3)4/h7H,1,8-9H2,2-6H3/b11-7-.
What are the key properties of dimethyl (4Z)-3-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclopentane-1,1-dicarboxylate?
dimethyl (4Z)-3-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclopentane-1,1-dicarboxylate has a molecular weight of 310.35 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 dimethyl (4Z)-3-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 10913917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).