methyl (3Z)-3-(hydroxymethylidene)-4-oxopentanoate

C7H10O4 — CID 89322199

IUPACmethyl (3Z)-3-(hydroxymethylidene)-4-oxopentanoate
SMILESCOC(=O)C/C(=C/O)C(C)=O
InChIInChI=1S/C7H10O4/c1-5(9)6(4-8)3-7(10)11-2/h4,8H,3H2,1-2H3/b6-4-
InChIKeyDCSFVZXZHARZKF-XQRVVYSFSA-N
MW158.15 g/mol
LogP0.58
Rot. Bonds3

About methyl (3Z)-3-(hydroxymethylidene)-4-oxopentanoate

methyl (3Z)-3-(hydroxymethylidene)-4-oxopentanoate (PubChem CID 89322199) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is methyl (3Z)-3-(hydroxymethylidene)-4-oxopentanoate.

Molecular Properties

Compound Namemethyl (3Z)-3-(hydroxymethylidene)-4-oxopentanoate
PubChem CID89322199
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Namemethyl (3Z)-3-(hydroxymethylidene)-4-oxopentanoate
SMILESCOC(=O)C/C(=C/O)C(C)=O
InChIInChI=1S/C7H10O4/c1-5(9)6(4-8)3-7(10)11-2/h4,8H,3H2,1-2H3/b6-4-
InChIKeyDCSFVZXZHARZKF-XQRVVYSFSA-N
XLogP0.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 87726616
CID 87726616
CID 172760784
CID 172760784
methyl 2-(hydroxymethylidene)-5-oxohexanoate
CID 59876412
acetic acid;3-methoxy-3-oxopropanoic acid
CID 162325440
methanol;bis(methyl 3-oxobutanoate);titanium
CID 87237560
barium(2+);hydride;methyl 3-oxobutanoate
CID 173421403
methyl (E)-3-hydroxy-2-(hydroxymethyl)prop-2-enoate
CID 89152868
methyl 3-(ethoxymethylidene)-4-methylpent-4-enoate
CID 135132678
diethyl (2Z)-2-(hydroxymethylidene)butanedioate
CID 6003327
dimethyl 2-(2-methylpropylidene)butanedioate
CID 71332507
(3-methoxy-3-oxopropylidene)tin
CID 88790044
formic acid;methyl propanoate
CID 161212628

Frequently Asked Questions

What is the IUPAC name of methyl (3Z)-3-(hydroxymethylidene)-4-oxopentanoate?
The IUPAC name of methyl (3Z)-3-(hydroxymethylidene)-4-oxopentanoate (CID 89322199) is methyl (3Z)-3-(hydroxymethylidene)-4-oxopentanoate.
What is the SMILES notation for methyl (3Z)-3-(hydroxymethylidene)-4-oxopentanoate?
The canonical SMILES for methyl (3Z)-3-(hydroxymethylidene)-4-oxopentanoate is COC(=O)C/C(=C/O)C(C)=O.
What is the InChIKey of methyl (3Z)-3-(hydroxymethylidene)-4-oxopentanoate?
The InChIKey is DCSFVZXZHARZKF-XQRVVYSFSA-N. The full InChI is InChI=1S/C7H10O4/c1-5(9)6(4-8)3-7(10)11-2/h4,8H,3H2,1-2H3/b6-4-.
What are the key properties of methyl (3Z)-3-(hydroxymethylidene)-4-oxopentanoate?
methyl (3Z)-3-(hydroxymethylidene)-4-oxopentanoate has a molecular weight of 158.15 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3Z)-3-(hydroxymethylidene)-4-oxopentanoate is sourced from PubChem (CID 89322199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).