(E,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-hydroxypiperidin-1-yl)oct-2-en-1-one

C21H27NO4 — CID 44565530

IUPAC(E,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-hydroxypiperidin-1-yl)oct-2-en-1-one
SMILESCCCCC(/C=C/C(=O)N1CCC(O)CC1)=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C21H27NO4/c1-2-3-4-16(6-8-21(24)22-11-9-18(23)10-12-22)13-17-5-7-19-20(14-17)26-15-25-19/h5-8,13-14,18,23H,2-4,9-12,15H2,1H3/b8-6+,16-13+
InChIKeyYANLHWHHTGIJFK-MRGCPTAJSA-N
MW357.45 g/mol
LogP3.53
Rot. Bonds6

About (E,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-hydroxypiperidin-1-yl)oct-2-en-1-one

(E,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-hydroxypiperidin-1-yl)oct-2-en-1-one (PubChem CID 44565530) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is (E,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-hydroxypiperidin-1-yl)oct-2-en-1-one.

Molecular Properties

Compound Name(E,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-hydroxypiperidin-1-yl)oct-2-en-1-one
PubChem CID44565530
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name(E,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-hydroxypiperidin-1-yl)oct-2-en-1-one
SMILESCCCCC(/C=C/C(=O)N1CCC(O)CC1)=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C21H27NO4/c1-2-3-4-16(6-8-21(24)22-11-9-18(23)10-12-22)13-17-5-7-19-20(14-17)26-15-25-19/h5-8,13-14,18,23H,2-4,9-12,15H2,1H3/b8-6+,16-13+
InChIKeyYANLHWHHTGIJFK-MRGCPTAJSA-N
XLogP3.53
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-morpholin-4-ylpenta-2,4-dien-1-one
CID 11956725
(3E)-3-(1,3-benzodioxol-5-ylmethylidene)octan-2-one
CID 25062893
(E)-1-(1,3-benzodioxol-5-yl)hept-1-en-3-one
CID 6433760
(E,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid
CID 87842957
(Z,4E)-4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid
CID 87843026
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N,N-diethyl-4-methylpenta-2,4-dienamide;(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
CID 87895182
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
CID 114679815
4-(1,3-benzodioxol-5-ylmethylidene)-N,N-diethylhex-2-enamide
CID 73153067
ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 881665
(Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]methyl]prop-2-enamide
CID 2171808
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
3-(1,3-benzodioxol-5-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76991236

Frequently Asked Questions

What is the IUPAC name of (E,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-hydroxypiperidin-1-yl)oct-2-en-1-one?
The IUPAC name of (E,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-hydroxypiperidin-1-yl)oct-2-en-1-one (CID 44565530) is (E,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-hydroxypiperidin-1-yl)oct-2-en-1-one.
What is the SMILES notation for (E,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-hydroxypiperidin-1-yl)oct-2-en-1-one?
The canonical SMILES for (E,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-hydroxypiperidin-1-yl)oct-2-en-1-one is CCCCC(/C=C/C(=O)N1CCC(O)CC1)=C\c1ccc2c(c1)OCO2.
What is the InChIKey of (E,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-hydroxypiperidin-1-yl)oct-2-en-1-one?
The InChIKey is YANLHWHHTGIJFK-MRGCPTAJSA-N. The full InChI is InChI=1S/C21H27NO4/c1-2-3-4-16(6-8-21(24)22-11-9-18(23)10-12-22)13-17-5-7-19-20(14-17)26-15-25-19/h5-8,13-14,18,23H,2-4,9-12,15H2,1H3/b8-6+,16-13+.
What are the key properties of (E,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-hydroxypiperidin-1-yl)oct-2-en-1-one?
(E,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-hydroxypiperidin-1-yl)oct-2-en-1-one has a molecular weight of 357.45 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-hydroxypiperidin-1-yl)oct-2-en-1-one is sourced from PubChem (CID 44565530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).