(3E)-3-(1,3-benzodioxol-5-ylmethylidene)octan-2-one

C16H20O3 — CID 25062893

IUPAC(3E)-3-(1,3-benzodioxol-5-ylmethylidene)octan-2-one
SMILESCCCCC/C(=C\c1ccc2c(c1)OCO2)C(C)=O
InChIInChI=1S/C16H20O3/c1-3-4-5-6-14(12(2)17)9-13-7-8-15-16(10-13)19-11-18-15/h7-10H,3-6,11H2,1-2H3/b14-9+
InChIKeyKZHMDCAGQWFLQZ-NTEUORMPSA-N
MW260.33 g/mol
LogP3.97
Rot. Bonds6

About (3E)-3-(1,3-benzodioxol-5-ylmethylidene)octan-2-one

(3E)-3-(1,3-benzodioxol-5-ylmethylidene)octan-2-one (PubChem CID 25062893) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is (3E)-3-(1,3-benzodioxol-5-ylmethylidene)octan-2-one.

Molecular Properties

Compound Name(3E)-3-(1,3-benzodioxol-5-ylmethylidene)octan-2-one
PubChem CID25062893
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name(3E)-3-(1,3-benzodioxol-5-ylmethylidene)octan-2-one
SMILESCCCCC/C(=C\c1ccc2c(c1)OCO2)C(C)=O
InChIInChI=1S/C16H20O3/c1-3-4-5-6-14(12(2)17)9-13-7-8-15-16(10-13)19-11-18-15/h7-10H,3-6,11H2,1-2H3/b14-9+
InChIKeyKZHMDCAGQWFLQZ-NTEUORMPSA-N
XLogP3.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(1,3-benzodioxol-5-yl)hept-1-en-3-one
CID 6433760
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]octanamide
CID 6890470
N-(1,3-benzodioxol-5-ylmethylideneamino)octadecanamide
CID 3845709
(E)-3-(1,3-benzodioxol-5-yl)-2-tributylstannylprop-2-enamide
CID 131741744
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-butyl-N-methylpenta-2,4-dienamide
CID 53302838
(E)-3-(1,3-benzodioxol-5-yl)-N-octadecylprop-2-enamide
CID 10765688
N-(1,3-benzodioxol-5-yl)nonanamide
CID 5213416
(2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid
CID 173186075
(E,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-hydroxypiperidin-1-yl)oct-2-en-1-one
CID 44565530
(Z)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-ol
CID 143128827
14-(1,3-benzodioxol-5-yl)tetradec-13-en-2-one
CID 71417054
3-[(4-methoxyphenyl)methylidene]octan-2-one
CID 68526901

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(1,3-benzodioxol-5-ylmethylidene)octan-2-one?
The IUPAC name of (3E)-3-(1,3-benzodioxol-5-ylmethylidene)octan-2-one (CID 25062893) is (3E)-3-(1,3-benzodioxol-5-ylmethylidene)octan-2-one.
What is the SMILES notation for (3E)-3-(1,3-benzodioxol-5-ylmethylidene)octan-2-one?
The canonical SMILES for (3E)-3-(1,3-benzodioxol-5-ylmethylidene)octan-2-one is CCCCC/C(=C\c1ccc2c(c1)OCO2)C(C)=O.
What is the InChIKey of (3E)-3-(1,3-benzodioxol-5-ylmethylidene)octan-2-one?
The InChIKey is KZHMDCAGQWFLQZ-NTEUORMPSA-N. The full InChI is InChI=1S/C16H20O3/c1-3-4-5-6-14(12(2)17)9-13-7-8-15-16(10-13)19-11-18-15/h7-10H,3-6,11H2,1-2H3/b14-9+.
What are the key properties of (3E)-3-(1,3-benzodioxol-5-ylmethylidene)octan-2-one?
(3E)-3-(1,3-benzodioxol-5-ylmethylidene)octan-2-one has a molecular weight of 260.33 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(1,3-benzodioxol-5-ylmethylidene)octan-2-one is sourced from PubChem (CID 25062893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).