(Z)-2-methyl-4-oxo-4-propoxybut-2-enoic acid

C8H12O4 — CID 87197934

IUPAC(Z)-2-methyl-4-oxo-4-propoxybut-2-enoic acid
SMILESCCCOC(=O)/C=C(/C)C(=O)O
InChIInChI=1S/C8H12O4/c1-3-4-12-7(9)5-6(2)8(10)11/h5H,3-4H2,1-2H3,(H,10,11)/b6-5-
InChIKeyOAWOKXIRBXCYHC-WAYWQWQTSA-N
MW172.18 g/mol
LogP0.97
Rot. Bonds4

About (Z)-2-methyl-4-oxo-4-propoxybut-2-enoic acid

(Z)-2-methyl-4-oxo-4-propoxybut-2-enoic acid (PubChem CID 87197934) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (Z)-2-methyl-4-oxo-4-propoxybut-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-methyl-4-oxo-4-propoxybut-2-enoic acid
PubChem CID87197934
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(Z)-2-methyl-4-oxo-4-propoxybut-2-enoic acid
SMILESCCCOC(=O)/C=C(/C)C(=O)O
InChIInChI=1S/C8H12O4/c1-3-4-12-7(9)5-6(2)8(10)11/h5H,3-4H2,1-2H3,(H,10,11)/b6-5-
InChIKeyOAWOKXIRBXCYHC-WAYWQWQTSA-N
XLogP0.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-O-methyl 4-O-propyl 2-methylbut-2-enedioate
CID 175490226
2,5-dimethyl-6-oxo-6-propoxyhexa-2,4-dienoic acid
CID 174410036
butyl (Z)-3-methyl-4-oxopent-2-enoate
CID 122472047
butyl 3-hydroxybut-2-enoate
CID 86173564
propyl (E)-3-nitrobut-2-enoate
CID 71606784
4-O-butyl 1-O-methyl 2-methylbut-2-enedioate
CID 175490219
dipropyl (Z)-2-iodobut-2-enedioate
CID 5359092
carbamic acid;propyl prop-2-enoate
CID 87571569
dodecyl (Z)-3-hydroxybut-2-enoate
CID 102460979
propyl (Z)-3-amino-4-methoxybut-2-enoate
CID 88823275
propyl 3-aminoprop-2-enoate
CID 154061664
ethenoxyethene;propyl prop-2-enoate
CID 174744389

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-4-oxo-4-propoxybut-2-enoic acid?
The IUPAC name of (Z)-2-methyl-4-oxo-4-propoxybut-2-enoic acid (CID 87197934) is (Z)-2-methyl-4-oxo-4-propoxybut-2-enoic acid.
What is the SMILES notation for (Z)-2-methyl-4-oxo-4-propoxybut-2-enoic acid?
The canonical SMILES for (Z)-2-methyl-4-oxo-4-propoxybut-2-enoic acid is CCCOC(=O)/C=C(/C)C(=O)O.
What is the InChIKey of (Z)-2-methyl-4-oxo-4-propoxybut-2-enoic acid?
The InChIKey is OAWOKXIRBXCYHC-WAYWQWQTSA-N. The full InChI is InChI=1S/C8H12O4/c1-3-4-12-7(9)5-6(2)8(10)11/h5H,3-4H2,1-2H3,(H,10,11)/b6-5-.
What are the key properties of (Z)-2-methyl-4-oxo-4-propoxybut-2-enoic acid?
(Z)-2-methyl-4-oxo-4-propoxybut-2-enoic acid has a molecular weight of 172.18 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-4-oxo-4-propoxybut-2-enoic acid is sourced from PubChem (CID 87197934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).