(1E)-1-(1,3-benzodioxol-5-yl)hepta-1,6-dien-3-one

C14H14O3 — CID 134109702

IUPAC(1E)-1-(1,3-benzodioxol-5-yl)hepta-1,6-dien-3-one
SMILESC=CCCC(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C14H14O3/c1-2-3-4-12(15)7-5-11-6-8-13-14(9-11)17-10-16-13/h2,5-9H,1,3-4,10H2/b7-5+
InChIKeySJWDBDRHXQYZPA-FNORWQNLSA-N
MW230.26 g/mol
LogP2.96
Rot. Bonds5

About (1E)-1-(1,3-benzodioxol-5-yl)hepta-1,6-dien-3-one

(1E)-1-(1,3-benzodioxol-5-yl)hepta-1,6-dien-3-one (PubChem CID 134109702) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is (1E)-1-(1,3-benzodioxol-5-yl)hepta-1,6-dien-3-one.

Molecular Properties

Compound Name(1E)-1-(1,3-benzodioxol-5-yl)hepta-1,6-dien-3-one
PubChem CID134109702
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name(1E)-1-(1,3-benzodioxol-5-yl)hepta-1,6-dien-3-one
SMILESC=CCCC(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C14H14O3/c1-2-3-4-12(15)7-5-11-6-8-13-14(9-11)17-10-16-13/h2,5-9H,1,3-4,10H2/b7-5+
InChIKeySJWDBDRHXQYZPA-FNORWQNLSA-N
XLogP2.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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
(E)-1-(1,3-benzodioxol-5-yl)hept-1-en-3-one
CID 6433760
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-3-hydroxypenta-2,4-dienoic acid
CID 175378498
(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
N-[3-(1,3-benzodioxol-5-yl)prop-2-enyl]acetamide
CID 169465574
1-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-3-en-2-one
CID 77040296
(E)-3-(1,3-benzodioxol-5-yl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
CID 107844888
(2E,12E)-13-(1,3-benzodioxol-5-yl)trideca-2,12-dienoic acid
CID 10664180
14-(1,3-benzodioxol-5-yl)tetradec-13-en-2-one
CID 71417054
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid
CID 13001439
5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl chloride
CID 71404419

Frequently Asked Questions

What is the IUPAC name of (1E)-1-(1,3-benzodioxol-5-yl)hepta-1,6-dien-3-one?
The IUPAC name of (1E)-1-(1,3-benzodioxol-5-yl)hepta-1,6-dien-3-one (CID 134109702) is (1E)-1-(1,3-benzodioxol-5-yl)hepta-1,6-dien-3-one.
What is the SMILES notation for (1E)-1-(1,3-benzodioxol-5-yl)hepta-1,6-dien-3-one?
The canonical SMILES for (1E)-1-(1,3-benzodioxol-5-yl)hepta-1,6-dien-3-one is C=CCCC(=O)/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (1E)-1-(1,3-benzodioxol-5-yl)hepta-1,6-dien-3-one?
The InChIKey is SJWDBDRHXQYZPA-FNORWQNLSA-N. The full InChI is InChI=1S/C14H14O3/c1-2-3-4-12(15)7-5-11-6-8-13-14(9-11)17-10-16-13/h2,5-9H,1,3-4,10H2/b7-5+.
What are the key properties of (1E)-1-(1,3-benzodioxol-5-yl)hepta-1,6-dien-3-one?
(1E)-1-(1,3-benzodioxol-5-yl)hepta-1,6-dien-3-one has a molecular weight of 230.26 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(1,3-benzodioxol-5-yl)hepta-1,6-dien-3-one is sourced from PubChem (CID 134109702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).