(E)-5-(1,3-benzodioxol-5-yl)pent-2-enal

C12H12O3 — CID 10932576

IUPAC(E)-5-(1,3-benzodioxol-5-yl)pent-2-enal
SMILESO=C/C=C/CCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H12O3/c13-7-3-1-2-4-10-5-6-11-12(8-10)15-9-14-11/h1,3,5-8H,2,4,9H2/b3-1+
InChIKeyOFIGOXBQAZUUHO-HNQUOIGGSA-N
MW204.22 g/mol
LogP2.10
Rot. Bonds4

About (E)-5-(1,3-benzodioxol-5-yl)pent-2-enal

(E)-5-(1,3-benzodioxol-5-yl)pent-2-enal (PubChem CID 10932576) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is (E)-5-(1,3-benzodioxol-5-yl)pent-2-enal.

Molecular Properties

Compound Name(E)-5-(1,3-benzodioxol-5-yl)pent-2-enal
PubChem CID10932576
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name(E)-5-(1,3-benzodioxol-5-yl)pent-2-enal
SMILESO=C/C=C/CCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H12O3/c13-7-3-1-2-4-10-5-6-11-12(8-10)15-9-14-11/h1,3,5-8H,2,4,9H2/b3-1+
InChIKeyOFIGOXBQAZUUHO-HNQUOIGGSA-N
XLogP2.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-chloroethyl)-1,3-benzodioxole
CID 15815969
5-[2-(1,3-benzodioxol-5-yl)ethyl]-6-[6-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3-benzodioxol-5-yl]-1,3-benzodioxole
CID 172870982
5-hept-6-enyl-1,3-benzodioxole
CID 18786525
(2E,4E,12E)-15-(1,3-benzodioxol-5-yl)-N-[(2S)-butan-2-yl]pentadeca-2,4,12-trienamide
CID 163067839
(E)-3-(1,3-benzodioxol-5-yl)prop-2-enal
CID 5374493
(E)-12-(1,3-benzodioxol-5-yl)dodec-3-en-2-one
CID 21157979
1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrole-2-carbaldehyde
CID 83649262
1,4-bis[2-(1,3-benzodioxol-5-yl)ethyl]piperazine
CID 137450994
O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
CID 22419624
5-(nitrosomethyl)-1,3-benzodioxole
CID 54405067
1-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropane-1,2-diamine
CID 115136120
1,3-bis(1,3-benzodioxol-5-yl)propan-1-one
CID 121289567

Frequently Asked Questions

What is the IUPAC name of (E)-5-(1,3-benzodioxol-5-yl)pent-2-enal?
The IUPAC name of (E)-5-(1,3-benzodioxol-5-yl)pent-2-enal (CID 10932576) is (E)-5-(1,3-benzodioxol-5-yl)pent-2-enal.
What is the SMILES notation for (E)-5-(1,3-benzodioxol-5-yl)pent-2-enal?
The canonical SMILES for (E)-5-(1,3-benzodioxol-5-yl)pent-2-enal is O=C/C=C/CCc1ccc2c(c1)OCO2.
What is the InChIKey of (E)-5-(1,3-benzodioxol-5-yl)pent-2-enal?
The InChIKey is OFIGOXBQAZUUHO-HNQUOIGGSA-N. The full InChI is InChI=1S/C12H12O3/c13-7-3-1-2-4-10-5-6-11-12(8-10)15-9-14-11/h1,3,5-8H,2,4,9H2/b3-1+.
What are the key properties of (E)-5-(1,3-benzodioxol-5-yl)pent-2-enal?
(E)-5-(1,3-benzodioxol-5-yl)pent-2-enal has a molecular weight of 204.22 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(1,3-benzodioxol-5-yl)pent-2-enal is sourced from PubChem (CID 10932576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).