2-[4-(2-methylpropyl)phenyl]propanoic acid;octadec-2-enamide

C31H53NO3 — CID 70386230

IUPAC2-[4-(2-methylpropyl)phenyl]propanoic acid;octadec-2-enamide
SMILESCC(C)Cc1ccc(C(C)C(=O)O)cc1.CCCCCCCCCCCCCCCC=CC(N)=O
InChIInChI=1S/C18H35NO.C13H18O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h16-17H,2-15H2,1H3,(H2,19,20);4-7,9-10H,8H2,1-3H3,(H,14,15)
InChIKeyCGXMJZBRVXWBHE-UHFFFAOYSA-N
MW487.77 g/mol
LogP8.58
Rot. Bonds19

About 2-[4-(2-methylpropyl)phenyl]propanoic acid;octadec-2-enamide

2-[4-(2-methylpropyl)phenyl]propanoic acid;octadec-2-enamide (PubChem CID 70386230) has the molecular formula C31H53NO3 and a molecular weight of 487.77 g/mol. Its IUPAC name is 2-[4-(2-methylpropyl)phenyl]propanoic acid;octadec-2-enamide.

Molecular Properties

Compound Name2-[4-(2-methylpropyl)phenyl]propanoic acid;octadec-2-enamide
PubChem CID70386230
Molecular FormulaC31H53NO3
Molecular Weight487.77 g/mol
Exact Mass487.40
IUPAC Name2-[4-(2-methylpropyl)phenyl]propanoic acid;octadec-2-enamide
SMILESCC(C)Cc1ccc(C(C)C(=O)O)cc1.CCCCCCCCCCCCCCCC=CC(N)=O
InChIInChI=1S/C18H35NO.C13H18O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h16-17H,2-15H2,1H3,(H2,19,20);4-7,9-10H,8H2,1-3H3,(H,14,15)
InChIKeyCGXMJZBRVXWBHE-UHFFFAOYSA-N
XLogP8.58
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.77
LogP ≤ 58.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

CID 175760114
CID 175760114
Ibuprofen (sodium)
CID 45052535
1-hexadecylpyridin-1-ium;2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 69295141
(Z)-non-2-enamide
CID 97047009
octyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 15274994
docosa-2,13-dienamide
CID 91597038
CID 169425922
CID 169425922
trideca-2,6-dienamide
CID 163862607
potassium;2-[4-(2-methylpropyl)phenyl]propanoate;2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 46175191
(2S,3R)-2-amino-3-hydroxybutanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 68525952
(2R)-2,5-diamino-5-oxopentanoic acid;(2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 67811083
(2R)-N-dodecylsulfonyl-2-[4-(2-methylpropyl)phenyl]propanamide
CID 20776211

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropyl)phenyl]propanoic acid;octadec-2-enamide?
The IUPAC name of 2-[4-(2-methylpropyl)phenyl]propanoic acid;octadec-2-enamide (CID 70386230) is 2-[4-(2-methylpropyl)phenyl]propanoic acid;octadec-2-enamide.
What is the SMILES notation for 2-[4-(2-methylpropyl)phenyl]propanoic acid;octadec-2-enamide?
The canonical SMILES for 2-[4-(2-methylpropyl)phenyl]propanoic acid;octadec-2-enamide is CC(C)Cc1ccc(C(C)C(=O)O)cc1.CCCCCCCCCCCCCCCC=CC(N)=O.
What is the InChIKey of 2-[4-(2-methylpropyl)phenyl]propanoic acid;octadec-2-enamide?
The InChIKey is CGXMJZBRVXWBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO.C13H18O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h16-17H,2-15H2,1H3,(H2,19,20);4-7,9-10H,8H2,1-3H3,(H,14,15).
What are the key properties of 2-[4-(2-methylpropyl)phenyl]propanoic acid;octadec-2-enamide?
2-[4-(2-methylpropyl)phenyl]propanoic acid;octadec-2-enamide has a molecular weight of 487.77 g/mol, XLogP of 8.58, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropyl)phenyl]propanoic acid;octadec-2-enamide is sourced from PubChem (CID 70386230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).