(Z)-2-(3-oxoprop-1-en-2-yloxy)but-2-enal

C7H8O3 — CID 145073947

IUPAC(Z)-2-(3-oxoprop-1-en-2-yloxy)but-2-enal
SMILESC=C(C=O)O/C(C=O)=C\C
InChIInChI=1S/C7H8O3/c1-3-7(5-9)10-6(2)4-8/h3-5H,2H2,1H3/b7-3-
InChIKeyGBZIPYRFMQYCCJ-CLTKARDFSA-N
MW140.14 g/mol
LogP0.82
Rot. Bonds4

About (Z)-2-(3-oxoprop-1-en-2-yloxy)but-2-enal

(Z)-2-(3-oxoprop-1-en-2-yloxy)but-2-enal (PubChem CID 145073947) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is (Z)-2-(3-oxoprop-1-en-2-yloxy)but-2-enal.

Molecular Properties

Compound Name(Z)-2-(3-oxoprop-1-en-2-yloxy)but-2-enal
PubChem CID145073947
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name(Z)-2-(3-oxoprop-1-en-2-yloxy)but-2-enal
SMILESC=C(C=O)O/C(C=O)=C\C
InChIInChI=1S/C7H8O3/c1-3-7(5-9)10-6(2)4-8/h3-5H,2H2,1H3/b7-3-
InChIKeyGBZIPYRFMQYCCJ-CLTKARDFSA-N
XLogP0.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(Z)-1-oxobut-2-en-2-yl] propanoate
CID 88830427
3-oxoprop-1-en-2-yl propan-2-yl carbonate
CID 10607027
(Z)-2-prop-2-enoxybut-2-enal
CID 87497193
2-propan-2-yloxyprop-2-enal
CID 143387365
2-(3-nitrosoprop-1-en-2-yloxy)prop-2-enal
CID 144530415
acetaldehyde;methyl acetate;2-methylprop-2-enal
CID 174926780
oxaldehydoyl 2-methylprop-2-enoate
CID 87845932
2-methyl(113C)prop-2-enal
CID 71749931
methyl (E)-2-formylbut-2-enoate
CID 13359377
[(3E)-penta-1,3-dien-3-yl] formate
CID 142087020
buta-1,3-dien-2-yl acetate
CID 13155985
2-penta-1,3-dien-3-yloxyacetic acid
CID 91026141

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3-oxoprop-1-en-2-yloxy)but-2-enal?
The IUPAC name of (Z)-2-(3-oxoprop-1-en-2-yloxy)but-2-enal (CID 145073947) is (Z)-2-(3-oxoprop-1-en-2-yloxy)but-2-enal.
What is the SMILES notation for (Z)-2-(3-oxoprop-1-en-2-yloxy)but-2-enal?
The canonical SMILES for (Z)-2-(3-oxoprop-1-en-2-yloxy)but-2-enal is C=C(C=O)O/C(C=O)=C\C.
What is the InChIKey of (Z)-2-(3-oxoprop-1-en-2-yloxy)but-2-enal?
The InChIKey is GBZIPYRFMQYCCJ-CLTKARDFSA-N. The full InChI is InChI=1S/C7H8O3/c1-3-7(5-9)10-6(2)4-8/h3-5H,2H2,1H3/b7-3-.
What are the key properties of (Z)-2-(3-oxoprop-1-en-2-yloxy)but-2-enal?
(Z)-2-(3-oxoprop-1-en-2-yloxy)but-2-enal has a molecular weight of 140.14 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3-oxoprop-1-en-2-yloxy)but-2-enal is sourced from PubChem (CID 145073947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).