dimethyl (E)-4,4-dimethoxypent-2-enedioate

C9H14O6 — CID 101276912

IUPACdimethyl (E)-4,4-dimethoxypent-2-enedioate
SMILESCOC(=O)/C=C/C(OC)(OC)C(=O)OC
InChIInChI=1S/C9H14O6/c1-12-7(10)5-6-9(14-3,15-4)8(11)13-2/h5-6H,1-4H3/b6-5+
InChIKeyYNMIYPRVILZJAG-AATRIKPKSA-N
MW218.20 g/mol
LogP-0.12
Rot. Bonds5

About dimethyl (E)-4,4-dimethoxypent-2-enedioate

dimethyl (E)-4,4-dimethoxypent-2-enedioate (PubChem CID 101276912) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is dimethyl (E)-4,4-dimethoxypent-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-4,4-dimethoxypent-2-enedioate
PubChem CID101276912
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Namedimethyl (E)-4,4-dimethoxypent-2-enedioate
SMILESCOC(=O)/C=C/C(OC)(OC)C(=O)OC
InChIInChI=1S/C9H14O6/c1-12-7(10)5-6-9(14-3,15-4)8(11)13-2/h5-6H,1-4H3/b6-5+
InChIKeyYNMIYPRVILZJAG-AATRIKPKSA-N
XLogP-0.12
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diethyl (E)-4-oxopent-2-enedioate
CID 71484200
Dimethyl 4-oxopent-2-enedioate
CID 11030285
2-Pentenoic acid, 4,4-dimethoxy-, methyl ester, (E)-
CID 5372706
Qlgkdnakgubftf-uhfffaoysa-
CID 13153938
1,5-Dimethyl 4-oxopent-2-enedioate
CID 53395610
2-Pentenedioic acid, 2-methoxy-, dimethyl ester
CID 5364212
(2-Acetyloxy-5-oxopyran-2-yl)methyl acetate
CID 11447509
methyl (2R)-2-methyl-5-oxofuran-2-carboxylate
CID 101797962
2-Methoxy-6-methoxycarbonyl-4-pyrone
CID 6421679
2-Pentenedioic acid, 4,4-dimethoxy-, dimethyl ester, (Z)-
CID 97547084
sodium (Z)-1,5,5-trimethoxy-1,4-dioxohex-2-en-2-olate
CID 59447784
methyl (Z)-2-hydroxy-5,5-dimethoxy-4-oxohex-2-enoate
CID 59447785

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-4,4-dimethoxypent-2-enedioate?
The IUPAC name of dimethyl (E)-4,4-dimethoxypent-2-enedioate (CID 101276912) is dimethyl (E)-4,4-dimethoxypent-2-enedioate.
What is the SMILES notation for dimethyl (E)-4,4-dimethoxypent-2-enedioate?
The canonical SMILES for dimethyl (E)-4,4-dimethoxypent-2-enedioate is COC(=O)/C=C/C(OC)(OC)C(=O)OC.
What is the InChIKey of dimethyl (E)-4,4-dimethoxypent-2-enedioate?
The InChIKey is YNMIYPRVILZJAG-AATRIKPKSA-N. The full InChI is InChI=1S/C9H14O6/c1-12-7(10)5-6-9(14-3,15-4)8(11)13-2/h5-6H,1-4H3/b6-5+.
What are the key properties of dimethyl (E)-4,4-dimethoxypent-2-enedioate?
dimethyl (E)-4,4-dimethoxypent-2-enedioate has a molecular weight of 218.20 g/mol, XLogP of -0.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-4,4-dimethoxypent-2-enedioate is sourced from PubChem (CID 101276912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).