(E)-2-methyl-4-phenyl-4-prop-2-enoxybut-2-enal

C14H16O2 — CID 132573827

IUPAC(E)-2-methyl-4-phenyl-4-prop-2-enoxybut-2-enal
SMILESC=CCOC(/C=C(\C)C=O)c1ccccc1
InChIInChI=1S/C14H16O2/c1-3-9-16-14(10-12(2)11-15)13-7-5-4-6-8-13/h3-8,10-11,14H,1,9H2,2H3/b12-10+
InChIKeyHJLDXBPSLYCWDT-ZRDIBKRKSA-N
MW216.28 g/mol
LogP3.08
Rot. Bonds6

About (E)-2-methyl-4-phenyl-4-prop-2-enoxybut-2-enal

(E)-2-methyl-4-phenyl-4-prop-2-enoxybut-2-enal (PubChem CID 132573827) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is (E)-2-methyl-4-phenyl-4-prop-2-enoxybut-2-enal.

Molecular Properties

Compound Name(E)-2-methyl-4-phenyl-4-prop-2-enoxybut-2-enal
PubChem CID132573827
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name(E)-2-methyl-4-phenyl-4-prop-2-enoxybut-2-enal
SMILESC=CCOC(/C=C(\C)C=O)c1ccccc1
InChIInChI=1S/C14H16O2/c1-3-9-16-14(10-12(2)11-15)13-7-5-4-6-8-13/h3-8,10-11,14H,1,9H2,2H3/b12-10+
InChIKeyHJLDXBPSLYCWDT-ZRDIBKRKSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-methyl-1-prop-2-enoxyprop-2-enyl)benzene
CID 15361416
(R)-phenyl(prop-2-enoxy)methanol
CID 97012117
methyl (2R)-2-phenyl-2-prop-2-enoxyacetate
CID 5324854
methyl 2-phenyl-2-prop-2-enoxyacetate
CID 13341026
2-phenyl-2-prop-2-enoxyacetate
CID 131736719
(2R)-1,2-diphenyl-2-prop-2-enoxyethanone
CID 10912011
methyl 2-[phenyl(prop-2-enoxy)methyl]prop-2-enoate
CID 11770323
(E)-2-methyl-3-(1-phenylethoxy)prop-2-enal
CID 14668879
(3,3-dichloro-1-ethoxyprop-2-enyl)benzene
CID 13032776
2-phenyl-2-phenylmethoxyacetaldehyde
CID 11117750
2-amino-2-[phenyl(prop-2-enoxy)methyl]butanoic acid
CID 156540659
ethenyl (3R)-3-phenylbutanoate
CID 10487918

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-4-phenyl-4-prop-2-enoxybut-2-enal?
The IUPAC name of (E)-2-methyl-4-phenyl-4-prop-2-enoxybut-2-enal (CID 132573827) is (E)-2-methyl-4-phenyl-4-prop-2-enoxybut-2-enal.
What is the SMILES notation for (E)-2-methyl-4-phenyl-4-prop-2-enoxybut-2-enal?
The canonical SMILES for (E)-2-methyl-4-phenyl-4-prop-2-enoxybut-2-enal is C=CCOC(/C=C(\C)C=O)c1ccccc1.
What is the InChIKey of (E)-2-methyl-4-phenyl-4-prop-2-enoxybut-2-enal?
The InChIKey is HJLDXBPSLYCWDT-ZRDIBKRKSA-N. The full InChI is InChI=1S/C14H16O2/c1-3-9-16-14(10-12(2)11-15)13-7-5-4-6-8-13/h3-8,10-11,14H,1,9H2,2H3/b12-10+.
What are the key properties of (E)-2-methyl-4-phenyl-4-prop-2-enoxybut-2-enal?
(E)-2-methyl-4-phenyl-4-prop-2-enoxybut-2-enal has a molecular weight of 216.28 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-4-phenyl-4-prop-2-enoxybut-2-enal is sourced from PubChem (CID 132573827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).