6-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexanoic acid

C16H19NO5 — CID 23092236

IUPAC6-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C16H19NO5/c18-15(17-9-3-1-2-4-16(19)20)8-6-12-5-7-13-14(10-12)22-11-21-13/h5-8,10H,1-4,9,11H2,(H,17,18)(H,19,20)/b8-6+
InChIKeyIIXOIEKGMAHUBD-SOFGYWHQSA-N
MW305.33 g/mol
LogP2.19
Rot. Bonds8

About 6-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexanoic acid

6-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexanoic acid (PubChem CID 23092236) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 6-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexanoic acid
PubChem CID23092236
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name6-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C16H19NO5/c18-15(17-9-3-1-2-4-16(19)20)8-6-12-5-7-13-14(10-12)22-11-21-13/h5-8,10H,1-4,9,11H2,(H,17,18)(H,19,20)/b8-6+
InChIKeyIIXOIEKGMAHUBD-SOFGYWHQSA-N
XLogP2.19
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-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
(E)-3-(1,3-benzodioxol-5-yl)-N-octadecylprop-2-enamide
CID 10765688
3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 2890519
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethylamino]ethyl]prop-2-enamide;hydrate;hydrochloride
CID 70245016
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
(Z)-6-(1,3-benzodioxol-5-yl)-4-oxohex-5-enoic acid
CID 5357561
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 5350424
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]prop-2-enamide
CID 121132457
6-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]hexanoic acid
CID 43238449
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylmethoxyethyl)prop-2-enamide
CID 99818521
3-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenyl)ethyl]prop-2-enamide
CID 896900
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 842683

Frequently Asked Questions

What is the IUPAC name of 6-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexanoic acid?
The IUPAC name of 6-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexanoic acid (CID 23092236) is 6-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of 6-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexanoic acid?
The InChIKey is IIXOIEKGMAHUBD-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H19NO5/c18-15(17-9-3-1-2-4-16(19)20)8-6-12-5-7-13-14(10-12)22-11-21-13/h5-8,10H,1-4,9,11H2,(H,17,18)(H,19,20)/b8-6+.
What are the key properties of 6-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexanoic acid?
6-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexanoic acid has a molecular weight of 305.33 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexanoic acid is sourced from PubChem (CID 23092236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).