dimethyl 2-methyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]pentanedioate

C12H18O5 — CID 89299376

IUPACdimethyl 2-methyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]pentanedioate
SMILESCOC(=O)CC(/C=C(\C)C=O)C(C)C(=O)OC
InChIInChI=1S/C12H18O5/c1-8(7-13)5-10(6-11(14)16-3)9(2)12(15)17-4/h5,7,9-10H,6H2,1-4H3/b8-5+
InChIKeyNKODYNCTYLRVKE-VMPITWQZSA-N
MW242.27 g/mol
LogP1.12
Rot. Bonds6

About dimethyl 2-methyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]pentanedioate

dimethyl 2-methyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]pentanedioate (PubChem CID 89299376) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is dimethyl 2-methyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]pentanedioate.

Molecular Properties

Compound Namedimethyl 2-methyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]pentanedioate
PubChem CID89299376
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namedimethyl 2-methyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]pentanedioate
SMILESCOC(=O)CC(/C=C(\C)C=O)C(C)C(=O)OC
InChIInChI=1S/C12H18O5/c1-8(7-13)5-10(6-11(14)16-3)9(2)12(15)17-4/h5,7,9-10H,6H2,1-4H3/b8-5+
InChIKeyNKODYNCTYLRVKE-VMPITWQZSA-N
XLogP1.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 175434492
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methyl (E)-6-oxo-3-propan-2-ylhept-4-enoate
CID 90472497
methyl 3,3-diaminopropanoate;hydrochloride
CID 140507920
methyl 3-(hydroxyamino)butanoate
CID 103282672
dimethyl (2R)-2-aminobutanedioate
CID 6994535
methyl (3S)-4-amino-3-methyl-4-oxobutanoate
CID 146955402
methyl 3-amino-3-hydroxypropanoate;hydrochloride
CID 87417987
dimethyl 2-hex-3-en-3-ylbutanedioate
CID 71422405
methyl 3-formyl-2-methyl-4-oxopentanoate
CID 54105302
dimethyl 2-(2-methylpropanoyl)butanedioate
CID 45382056

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]pentanedioate?
The IUPAC name of dimethyl 2-methyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]pentanedioate (CID 89299376) is dimethyl 2-methyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]pentanedioate.
What is the SMILES notation for dimethyl 2-methyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]pentanedioate?
The canonical SMILES for dimethyl 2-methyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]pentanedioate is COC(=O)CC(/C=C(\C)C=O)C(C)C(=O)OC.
What is the InChIKey of dimethyl 2-methyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]pentanedioate?
The InChIKey is NKODYNCTYLRVKE-VMPITWQZSA-N. The full InChI is InChI=1S/C12H18O5/c1-8(7-13)5-10(6-11(14)16-3)9(2)12(15)17-4/h5,7,9-10H,6H2,1-4H3/b8-5+.
What are the key properties of dimethyl 2-methyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]pentanedioate?
dimethyl 2-methyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]pentanedioate has a molecular weight of 242.27 g/mol, XLogP of 1.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]pentanedioate is sourced from PubChem (CID 89299376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).