dimethyl 2-methyl-4-methylidenepentanedioate

C9H14O4 — CID 12037869

IUPACdimethyl 2-methyl-4-methylidenepentanedioate
SMILESC=C(CC(C)C(=O)OC)C(=O)OC
InChIInChI=1S/C9H14O4/c1-6(8(10)12-3)5-7(2)9(11)13-4/h7H,1,5H2,2-4H3
InChIKeyXTFVHNRCMRZAAV-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.91
Rot. Bonds4

About dimethyl 2-methyl-4-methylidenepentanedioate

dimethyl 2-methyl-4-methylidenepentanedioate (PubChem CID 12037869) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is dimethyl 2-methyl-4-methylidenepentanedioate.

Molecular Properties

Compound Namedimethyl 2-methyl-4-methylidenepentanedioate
PubChem CID12037869
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namedimethyl 2-methyl-4-methylidenepentanedioate
SMILESC=C(CC(C)C(=O)OC)C(=O)OC
InChIInChI=1S/C9H14O4/c1-6(8(10)12-3)5-7(2)9(11)13-4/h7H,1,5H2,2-4H3
InChIKeyXTFVHNRCMRZAAV-UHFFFAOYSA-N
XLogP0.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.91
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

1,5-Dimethyl 2-methylenepentanedioate
CID 574537
1,5-Diethyl 2-methylidenepentanedioate
CID 12200711
Methyl 4-methyl-2-methylidenepentanoate
CID 22127992
Diethyl 2-fluoro-4-methylidenepentanedioate
CID 142601674
5-Hexene-1,3,5-tricarboxylic acid, trimethyl ester
CID 11425398
3-Butene-1,1,3-tricarboxylic acid, trimethyl ester
CID 12300928
Pentanedioic acid, 2-methylene-, 5-methyl ester
CID 20400258
2-Methyleneglutaric monomethyl ester
CID 11586335
Dimethyl 2-(methoxymethylene)pentanedioate
CID 129731984
Methyl 4-methyl-2-methylidene-5-oxopentanoate
CID 146598062
Trimethyl but-3-ene-1,2,3-tricarboxylate
CID 12543041
dimethyl (2S)-2-fluoro-4-methylidenepentanedioate
CID 71512643

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methyl-4-methylidenepentanedioate?
The IUPAC name of dimethyl 2-methyl-4-methylidenepentanedioate (CID 12037869) is dimethyl 2-methyl-4-methylidenepentanedioate.
What is the SMILES notation for dimethyl 2-methyl-4-methylidenepentanedioate?
The canonical SMILES for dimethyl 2-methyl-4-methylidenepentanedioate is C=C(CC(C)C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-methyl-4-methylidenepentanedioate?
The InChIKey is XTFVHNRCMRZAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-6(8(10)12-3)5-7(2)9(11)13-4/h7H,1,5H2,2-4H3.
What are the key properties of dimethyl 2-methyl-4-methylidenepentanedioate?
dimethyl 2-methyl-4-methylidenepentanedioate has a molecular weight of 186.21 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methyl-4-methylidenepentanedioate is sourced from PubChem (CID 12037869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).