8-(2-hex-5-enoxyanilino)-8-oxo-7-prop-2-enoxyoctanoic acid

C23H33NO5 — CID 141215245

IUPAC8-(2-hex-5-enoxyanilino)-8-oxo-7-prop-2-enoxyoctanoic acid
SMILESC=CCCCCOc1ccccc1NC(=O)C(CCCCCC(=O)O)OCC=C
InChIInChI=1S/C23H33NO5/c1-3-5-6-12-18-29-20-14-11-10-13-19(20)24-23(27)21(28-17-4-2)15-8-7-9-16-22(25)26/h3-4,10-11,13-14,21H,1-2,5-9,12,15-18H2,(H,24,27)(H,25,26)
InChIKeyNSKXLAYXXJHOAJ-UHFFFAOYSA-N
MW403.52 g/mol
LogP4.97
Rot. Bonds17

About 8-(2-hex-5-enoxyanilino)-8-oxo-7-prop-2-enoxyoctanoic acid

8-(2-hex-5-enoxyanilino)-8-oxo-7-prop-2-enoxyoctanoic acid (PubChem CID 141215245) has the molecular formula C23H33NO5 and a molecular weight of 403.52 g/mol. Its IUPAC name is 8-(2-hex-5-enoxyanilino)-8-oxo-7-prop-2-enoxyoctanoic acid.

Molecular Properties

Compound Name8-(2-hex-5-enoxyanilino)-8-oxo-7-prop-2-enoxyoctanoic acid
PubChem CID141215245
Molecular FormulaC23H33NO5
Molecular Weight403.52 g/mol
Exact Mass403.24
IUPAC Name8-(2-hex-5-enoxyanilino)-8-oxo-7-prop-2-enoxyoctanoic acid
SMILESC=CCCCCOc1ccccc1NC(=O)C(CCCCCC(=O)O)OCC=C
InChIInChI=1S/C23H33NO5/c1-3-5-6-12-18-29-20-14-11-10-13-19(20)24-23(27)21(28-17-4-2)15-8-7-9-16-22(25)26/h3-4,10-11,13-14,21H,1-2,5-9,12,15-18H2,(H,24,27)(H,25,26)
InChIKeyNSKXLAYXXJHOAJ-UHFFFAOYSA-N
XLogP4.97
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

12-[2-(4-carboxybutoxy)anilino]-12-oxododecanoic acid
CID 18796099
10-[2-(3-carboxypropoxy)anilino]-10-oxodecanoic acid
CID 18796122
11-[2-(carboxymethoxy)anilino]-11-oxoundecanoic acid
CID 18795886
6-[2-(5-carboxypentoxy)anilino]hexanoic acid
CID 69475364
14-(2-butoxyanilino)-14-oxotetradecanoic acid
CID 57100527
2-[2-(pent-4-enoylamino)phenoxy]acetic acid
CID 55242650
N'-hydroxy-N-phenyl-2-prop-2-enoxyoctanediamide;methyl 8-anilino-8-oxo-7-prop-2-enoxyoctanoate
CID 159093312
9-[2-(3-carboxypropoxy)phenoxy]nonanoic acid
CID 18795798
(2-hept-6-enoxyphenyl)methanol
CID 107007457
7-[2-[(4-methyl-5-phosphonopentanoyl)amino]phenoxy]heptanoic acid
CID 18795834
2-dec-9-enoxybenzoate
CID 22354189
5-oxo-5-[2-(2-phenoxyethoxy)anilino]pentanoic acid
CID 17130914

Frequently Asked Questions

What is the IUPAC name of 8-(2-hex-5-enoxyanilino)-8-oxo-7-prop-2-enoxyoctanoic acid?
The IUPAC name of 8-(2-hex-5-enoxyanilino)-8-oxo-7-prop-2-enoxyoctanoic acid (CID 141215245) is 8-(2-hex-5-enoxyanilino)-8-oxo-7-prop-2-enoxyoctanoic acid.
What is the SMILES notation for 8-(2-hex-5-enoxyanilino)-8-oxo-7-prop-2-enoxyoctanoic acid?
The canonical SMILES for 8-(2-hex-5-enoxyanilino)-8-oxo-7-prop-2-enoxyoctanoic acid is C=CCCCCOc1ccccc1NC(=O)C(CCCCCC(=O)O)OCC=C.
What is the InChIKey of 8-(2-hex-5-enoxyanilino)-8-oxo-7-prop-2-enoxyoctanoic acid?
The InChIKey is NSKXLAYXXJHOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO5/c1-3-5-6-12-18-29-20-14-11-10-13-19(20)24-23(27)21(28-17-4-2)15-8-7-9-16-22(25)26/h3-4,10-11,13-14,21H,1-2,5-9,12,15-18H2,(H,24,27)(H,25,26).
What are the key properties of 8-(2-hex-5-enoxyanilino)-8-oxo-7-prop-2-enoxyoctanoic acid?
8-(2-hex-5-enoxyanilino)-8-oxo-7-prop-2-enoxyoctanoic acid has a molecular weight of 403.52 g/mol, XLogP of 4.97, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-hex-5-enoxyanilino)-8-oxo-7-prop-2-enoxyoctanoic acid is sourced from PubChem (CID 141215245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).