5-[[4,4-di(nonyl)cyclohexa-1,5-dien-1-yl]methylamino]-5-oxopentanoic acid

C30H53NO3 — CID 172842425

IUPAC5-[[4,4-di(nonyl)cyclohexa-1,5-dien-1-yl]methylamino]-5-oxopentanoic acid
SMILESCCCCCCCCCC1(CCCCCCCCC)C=CC(CNC(=O)CCCC(=O)O)=CC1
InChIInChI=1S/C30H53NO3/c1-3-5-7-9-11-13-15-22-30(23-16-14-12-10-8-6-4-2)24-20-27(21-25-30)26-31-28(32)18-17-19-29(33)34/h20-21,24H,3-19,22-23,25-26H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyWYXAQDNHXJLZBQ-UHFFFAOYSA-N
MW475.76 g/mol
LogP8.51
Rot. Bonds22

About 5-[[4,4-di(nonyl)cyclohexa-1,5-dien-1-yl]methylamino]-5-oxopentanoic acid

5-[[4,4-di(nonyl)cyclohexa-1,5-dien-1-yl]methylamino]-5-oxopentanoic acid (PubChem CID 172842425) has the molecular formula C30H53NO3 and a molecular weight of 475.76 g/mol. Its IUPAC name is 5-[[4,4-di(nonyl)cyclohexa-1,5-dien-1-yl]methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[4,4-di(nonyl)cyclohexa-1,5-dien-1-yl]methylamino]-5-oxopentanoic acid
PubChem CID172842425
Molecular FormulaC30H53NO3
Molecular Weight475.76 g/mol
Exact Mass475.40
IUPAC Name5-[[4,4-di(nonyl)cyclohexa-1,5-dien-1-yl]methylamino]-5-oxopentanoic acid
SMILESCCCCCCCCCC1(CCCCCCCCC)C=CC(CNC(=O)CCCC(=O)O)=CC1
InChIInChI=1S/C30H53NO3/c1-3-5-7-9-11-13-15-22-30(23-16-14-12-10-8-6-4-2)24-20-27(21-25-30)26-31-28(32)18-17-19-29(33)34/h20-21,24H,3-19,22-23,25-26H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyWYXAQDNHXJLZBQ-UHFFFAOYSA-N
XLogP8.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.76
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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N-[[4-[(octanoylamino)methyl]phenyl]methyl]octanamide
CID 3350050
N-benzylundecanamide
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hexadecanoic acid;pentanedioic acid
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CID 57488644
CID 57488644
CID 87129001
CID 87129001
N-(1-butyl-4-hydroxycyclohexa-2,4-dien-1-yl)octadecanamide
CID 150841676
3-(docosanoylamino)propanoic acid
CID 45357432
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Frequently Asked Questions

What is the IUPAC name of 5-[[4,4-di(nonyl)cyclohexa-1,5-dien-1-yl]methylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[[4,4-di(nonyl)cyclohexa-1,5-dien-1-yl]methylamino]-5-oxopentanoic acid (CID 172842425) is 5-[[4,4-di(nonyl)cyclohexa-1,5-dien-1-yl]methylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[4,4-di(nonyl)cyclohexa-1,5-dien-1-yl]methylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[4,4-di(nonyl)cyclohexa-1,5-dien-1-yl]methylamino]-5-oxopentanoic acid is CCCCCCCCCC1(CCCCCCCCC)C=CC(CNC(=O)CCCC(=O)O)=CC1.
What is the InChIKey of 5-[[4,4-di(nonyl)cyclohexa-1,5-dien-1-yl]methylamino]-5-oxopentanoic acid?
The InChIKey is WYXAQDNHXJLZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53NO3/c1-3-5-7-9-11-13-15-22-30(23-16-14-12-10-8-6-4-2)24-20-27(21-25-30)26-31-28(32)18-17-19-29(33)34/h20-21,24H,3-19,22-23,25-26H2,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 5-[[4,4-di(nonyl)cyclohexa-1,5-dien-1-yl]methylamino]-5-oxopentanoic acid?
5-[[4,4-di(nonyl)cyclohexa-1,5-dien-1-yl]methylamino]-5-oxopentanoic acid has a molecular weight of 475.76 g/mol, XLogP of 8.51, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4,4-di(nonyl)cyclohexa-1,5-dien-1-yl]methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 172842425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).