3-[5-[5-(dimethylamino)-5-oxopentoxy]-2-(7-hydroxy-6-methylpentadec-5-enoxy)phenyl]propanoic acid

C32H53NO6 — CID 54550077

IUPAC3-[5-[5-(dimethylamino)-5-oxopentoxy]-2-(7-hydroxy-6-methylpentadec-5-enoxy)phenyl]propanoic acid
SMILESCCCCCCCCC(O)C(C)=CCCCCOc1ccc(OCCCCC(=O)N(C)C)cc1CCC(=O)O
InChIInChI=1S/C32H53NO6/c1-5-6-7-8-9-12-17-29(34)26(2)16-11-10-14-24-39-30-21-20-28(25-27(30)19-22-32(36)37)38-23-15-13-18-31(35)33(3)4/h16,20-21,25,29,34H,5-15,17-19,22-24H2,1-4H3,(H,36,37)
InChIKeyZJHCKDWFQHFYSF-UHFFFAOYSA-N
MW547.78 g/mol
LogP6.95
Rot. Bonds23

About 3-[5-[5-(dimethylamino)-5-oxopentoxy]-2-(7-hydroxy-6-methylpentadec-5-enoxy)phenyl]propanoic acid

3-[5-[5-(dimethylamino)-5-oxopentoxy]-2-(7-hydroxy-6-methylpentadec-5-enoxy)phenyl]propanoic acid (PubChem CID 54550077) has the molecular formula C32H53NO6 and a molecular weight of 547.78 g/mol. Its IUPAC name is 3-[5-[5-(dimethylamino)-5-oxopentoxy]-2-(7-hydroxy-6-methylpentadec-5-enoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-[5-(dimethylamino)-5-oxopentoxy]-2-(7-hydroxy-6-methylpentadec-5-enoxy)phenyl]propanoic acid
PubChem CID54550077
Molecular FormulaC32H53NO6
Molecular Weight547.78 g/mol
Exact Mass547.39
IUPAC Name3-[5-[5-(dimethylamino)-5-oxopentoxy]-2-(7-hydroxy-6-methylpentadec-5-enoxy)phenyl]propanoic acid
SMILESCCCCCCCCC(O)C(C)=CCCCCOc1ccc(OCCCCC(=O)N(C)C)cc1CCC(=O)O
InChIInChI=1S/C32H53NO6/c1-5-6-7-8-9-12-17-29(34)26(2)16-11-10-14-24-39-30-21-20-28(25-27(30)19-22-32(36)37)38-23-15-13-18-31(35)33(3)4/h16,20-21,25,29,34H,5-15,17-19,22-24H2,1-4H3,(H,36,37)
InChIKeyZJHCKDWFQHFYSF-UHFFFAOYSA-N
XLogP6.95
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.78
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-[5-[4-(dimethylamino)-4-oxobutoxy]-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 19598069
methyl 3-[5-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-[(E)-7-hydroxypentadec-5-enoxy]phenyl]propanoate
CID 19598005
2-[3-[4-(dimethylamino)butanoyloxymethyl]-4-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethoxy]phenoxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 130446759
8-[4-(8-decanoyloxyoctoxy)-3-[4-(dimethylamino)butanoyloxymethyl]phenoxy]octyl decanoate
CID 118916477
3-[5-(5-methoxy-5-oxopentoxy)-2-(5-methylsulfonyloxypentoxy)phenyl]propanoic acid
CID 19921946
3-(2,5-dipentoxyphenyl)-1-(2,3,5-tripentoxyphenyl)propan-1-one
CID 70019226
3-[2-[6-(dimethylamino)-6-oxohexyl]-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 19598025
N,N-dimethyl-6-phenoxyhexanamide
CID 142596913
1,4-bis[4-(2-decyltetradecoxy)butoxy]-2-ethylbenzene
CID 156682474
3-[5-(5-ethoxy-5-oxopentoxy)-2-hydroxyphenyl]propanoic acid
CID 19921943
(2-decanoyloxy-4-decoxyphenyl) decanoate
CID 140675721
(2-heptanoyloxy-4-heptoxyphenyl) heptanoate
CID 90024653

Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-(dimethylamino)-5-oxopentoxy]-2-(7-hydroxy-6-methylpentadec-5-enoxy)phenyl]propanoic acid?
The IUPAC name of 3-[5-[5-(dimethylamino)-5-oxopentoxy]-2-(7-hydroxy-6-methylpentadec-5-enoxy)phenyl]propanoic acid (CID 54550077) is 3-[5-[5-(dimethylamino)-5-oxopentoxy]-2-(7-hydroxy-6-methylpentadec-5-enoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[5-[5-(dimethylamino)-5-oxopentoxy]-2-(7-hydroxy-6-methylpentadec-5-enoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[5-[5-(dimethylamino)-5-oxopentoxy]-2-(7-hydroxy-6-methylpentadec-5-enoxy)phenyl]propanoic acid is CCCCCCCCC(O)C(C)=CCCCCOc1ccc(OCCCCC(=O)N(C)C)cc1CCC(=O)O.
What is the InChIKey of 3-[5-[5-(dimethylamino)-5-oxopentoxy]-2-(7-hydroxy-6-methylpentadec-5-enoxy)phenyl]propanoic acid?
The InChIKey is ZJHCKDWFQHFYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53NO6/c1-5-6-7-8-9-12-17-29(34)26(2)16-11-10-14-24-39-30-21-20-28(25-27(30)19-22-32(36)37)38-23-15-13-18-31(35)33(3)4/h16,20-21,25,29,34H,5-15,17-19,22-24H2,1-4H3,(H,36,37).
What are the key properties of 3-[5-[5-(dimethylamino)-5-oxopentoxy]-2-(7-hydroxy-6-methylpentadec-5-enoxy)phenyl]propanoic acid?
3-[5-[5-(dimethylamino)-5-oxopentoxy]-2-(7-hydroxy-6-methylpentadec-5-enoxy)phenyl]propanoic acid has a molecular weight of 547.78 g/mol, XLogP of 6.95, 23 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-(dimethylamino)-5-oxopentoxy]-2-(7-hydroxy-6-methylpentadec-5-enoxy)phenyl]propanoic acid is sourced from PubChem (CID 54550077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).