(Z)-2-prop-2-enoxybut-2-enal

C7H10O2 — CID 87497193

IUPAC(Z)-2-prop-2-enoxybut-2-enal
SMILESC=CCO/C(C=O)=C\C
InChIInChI=1S/C7H10O2/c1-3-5-9-7(4-2)6-8/h3-4,6H,1,5H2,2H3/b7-4-
InChIKeyQGJKYNUEESNYKE-DAXSKMNVSA-N
MW126.15 g/mol
LogP1.29
Rot. Bonds4

About (Z)-2-prop-2-enoxybut-2-enal

(Z)-2-prop-2-enoxybut-2-enal (PubChem CID 87497193) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is (Z)-2-prop-2-enoxybut-2-enal.

Molecular Properties

Compound Name(Z)-2-prop-2-enoxybut-2-enal
PubChem CID87497193
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name(Z)-2-prop-2-enoxybut-2-enal
SMILESC=CCO/C(C=O)=C\C
InChIInChI=1S/C7H10O2/c1-3-5-9-7(4-2)6-8/h3-4,6H,1,5H2,2H3/b7-4-
InChIKeyQGJKYNUEESNYKE-DAXSKMNVSA-N
XLogP1.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethylidene-3,4-bis(prop-2-enoxy)pent-3-enal
CID 123699502
(E)-2-prop-2-enoxybut-2-ene
CID 102099599
CID 102351890
CID 102351890
2-prop-2-enoxybut-2-enoic acid
CID 74409051
(Z)-2-prop-2-enoxybut-2-enoic acid
CID 25228924
prop-2-enyl 2,2-dimethyl-4-oxobutanoate
CID 163211524
prop-2-enyl 2-chloro-2-methylpropanoate
CID 21285838
2-penta-1,3-dien-3-yloxyacetic acid
CID 91026141
(Z)-2-(3-oxoprop-1-en-2-yloxy)but-2-enal
CID 145073947
prop-2-enyl 2-aminopropanoate
CID 91515395
bis(prop-2-enyl) carbonate;ethene
CID 87465968
prop-2-enyl (2S)-2,3-dihydroxy-3-methylbutanoate
CID 11401049

Frequently Asked Questions

What is the IUPAC name of (Z)-2-prop-2-enoxybut-2-enal?
The IUPAC name of (Z)-2-prop-2-enoxybut-2-enal (CID 87497193) is (Z)-2-prop-2-enoxybut-2-enal.
What is the SMILES notation for (Z)-2-prop-2-enoxybut-2-enal?
The canonical SMILES for (Z)-2-prop-2-enoxybut-2-enal is C=CCO/C(C=O)=C\C.
What is the InChIKey of (Z)-2-prop-2-enoxybut-2-enal?
The InChIKey is QGJKYNUEESNYKE-DAXSKMNVSA-N. The full InChI is InChI=1S/C7H10O2/c1-3-5-9-7(4-2)6-8/h3-4,6H,1,5H2,2H3/b7-4-.
What are the key properties of (Z)-2-prop-2-enoxybut-2-enal?
(Z)-2-prop-2-enoxybut-2-enal has a molecular weight of 126.15 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-prop-2-enoxybut-2-enal is sourced from PubChem (CID 87497193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).