dimethyl 2-(2-methylpropylidene)butanedioate

C10H16O4 — CID 71332507

IUPACdimethyl 2-(2-methylpropylidene)butanedioate
SMILESCOC(=O)CC(=CC(C)C)C(=O)OC
InChIInChI=1S/C10H16O4/c1-7(2)5-8(10(12)14-4)6-9(11)13-3/h5,7H,6H2,1-4H3
InChIKeyTYKICVMVIGSBRF-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.30
Rot. Bonds4

About dimethyl 2-(2-methylpropylidene)butanedioate

dimethyl 2-(2-methylpropylidene)butanedioate (PubChem CID 71332507) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is dimethyl 2-(2-methylpropylidene)butanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-methylpropylidene)butanedioate
PubChem CID71332507
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namedimethyl 2-(2-methylpropylidene)butanedioate
SMILESCOC(=O)CC(=CC(C)C)C(=O)OC
InChIInChI=1S/C10H16O4/c1-7(2)5-8(10(12)14-4)6-9(11)13-3/h5,7H,6H2,1-4H3
InChIKeyTYKICVMVIGSBRF-UHFFFAOYSA-N
XLogP1.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-aminooxy-2-oxoethyl)-4-methylpent-2-enoic acid
CID 175056230
methyl 3-cyano-5-methylhex-3-enoate
CID 86590216
methyl (E)-2-bromo-4-methylpent-2-enoate
CID 102238346
methyl (Z)-2-acetyl-4-methylpent-2-enoate
CID 23247156
dimethyl 2-benzylidenebutanedioate
CID 4688794
methyl 4-amino-2-ethylidenepentanoate
CID 174726173
dimethyl (2E)-2-(bromomethylidene)pentanedioate
CID 11776917
methyl (3Z)-3-(hydroxymethylidene)-4-oxopentanoate
CID 89322199
CID 87726616
CID 87726616
methyl (Z)-2-(1-chloroethenyl)-4-methylpent-2-enoate
CID 16742719
2-[(2-carboxy-4-methylpent-2-enoxy)methyl]-4-methylpent-2-enoic acid
CID 141341490
methyl (Z)-5-methylhex-3-enoate
CID 117268010

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-methylpropylidene)butanedioate?
The IUPAC name of dimethyl 2-(2-methylpropylidene)butanedioate (CID 71332507) is dimethyl 2-(2-methylpropylidene)butanedioate.
What is the SMILES notation for dimethyl 2-(2-methylpropylidene)butanedioate?
The canonical SMILES for dimethyl 2-(2-methylpropylidene)butanedioate is COC(=O)CC(=CC(C)C)C(=O)OC.
What is the InChIKey of dimethyl 2-(2-methylpropylidene)butanedioate?
The InChIKey is TYKICVMVIGSBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-7(2)5-8(10(12)14-4)6-9(11)13-3/h5,7H,6H2,1-4H3.
What are the key properties of dimethyl 2-(2-methylpropylidene)butanedioate?
dimethyl 2-(2-methylpropylidene)butanedioate has a molecular weight of 200.23 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-methylpropylidene)butanedioate is sourced from PubChem (CID 71332507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).