(E)-1-(1,3-benzodioxol-5-yl)hept-1-en-3-one

C14H16O3 — CID 6433760

IUPAC(E)-1-(1,3-benzodioxol-5-yl)hept-1-en-3-one
SMILESCCCCC(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C14H16O3/c1-2-3-4-12(15)7-5-11-6-8-13-14(9-11)17-10-16-13/h5-9H,2-4,10H2,1H3/b7-5+
InChIKeyCCWZCOIPUHAZKR-FNORWQNLSA-N
MW232.28 g/mol
LogP3.19
Rot. Bonds5

About (E)-1-(1,3-benzodioxol-5-yl)hept-1-en-3-one

(E)-1-(1,3-benzodioxol-5-yl)hept-1-en-3-one (PubChem CID 6433760) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (E)-1-(1,3-benzodioxol-5-yl)hept-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(1,3-benzodioxol-5-yl)hept-1-en-3-one
PubChem CID6433760
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(E)-1-(1,3-benzodioxol-5-yl)hept-1-en-3-one
SMILESCCCCC(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C14H16O3/c1-2-3-4-12(15)7-5-11-6-8-13-14(9-11)17-10-16-13/h5-9H,2-4,10H2,1H3/b7-5+
InChIKeyCCWZCOIPUHAZKR-FNORWQNLSA-N
XLogP3.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-6-(1,3-benzodioxol-5-yl)-4-oxohex-5-enoic acid
CID 5357561
(1E)-1-(1,3-benzodioxol-5-yl)hepta-1,6-dien-3-one
CID 134109702
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(E)-3-(1,3-benzodioxol-5-yl)-N-octadecylprop-2-enamide
CID 10765688
(3E)-3-(1,3-benzodioxol-5-ylmethylidene)octan-2-one
CID 25062893
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-butyl-N-methylpenta-2,4-dienamide
CID 53302838
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]octanamide
CID 6890470
N-(1,3-benzodioxol-5-ylmethylideneamino)octadecanamide
CID 3845709
N-(1,3-benzodioxol-5-yl)nonanamide
CID 5213416
(E)-3-(1,3-benzodioxol-5-yl)-N-[8-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]octyl]prop-2-enamide
CID 6306583
5-(1,3-benzodioxol-5-yl)-N,N-diethylpenta-2,4-dienamide
CID 3054389
ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 881665

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)hept-1-en-3-one?
The IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)hept-1-en-3-one (CID 6433760) is (E)-1-(1,3-benzodioxol-5-yl)hept-1-en-3-one.
What is the SMILES notation for (E)-1-(1,3-benzodioxol-5-yl)hept-1-en-3-one?
The canonical SMILES for (E)-1-(1,3-benzodioxol-5-yl)hept-1-en-3-one is CCCCC(=O)/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-1-(1,3-benzodioxol-5-yl)hept-1-en-3-one?
The InChIKey is CCWZCOIPUHAZKR-FNORWQNLSA-N. The full InChI is InChI=1S/C14H16O3/c1-2-3-4-12(15)7-5-11-6-8-13-14(9-11)17-10-16-13/h5-9H,2-4,10H2,1H3/b7-5+.
What are the key properties of (E)-1-(1,3-benzodioxol-5-yl)hept-1-en-3-one?
(E)-1-(1,3-benzodioxol-5-yl)hept-1-en-3-one has a molecular weight of 232.28 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-benzodioxol-5-yl)hept-1-en-3-one is sourced from PubChem (CID 6433760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).