N-(1-butyl-4-hydroxycyclohexa-2,4-dien-1-yl)octadecanamide

C28H51NO2 — CID 150841676

IUPACN-(1-butyl-4-hydroxycyclohexa-2,4-dien-1-yl)octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NC1(CCCC)C=CC(O)=CC1
InChIInChI=1S/C28H51NO2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(31)29-28(23-6-4-2)24-21-26(30)22-25-28/h21-22,24,30H,3-20,23,25H2,1-2H3,(H,29,31)
InChIKeyKOCQUESAUKMSAO-UHFFFAOYSA-N
MW433.72 g/mol
LogP8.69
Rot. Bonds20

About N-(1-butyl-4-hydroxycyclohexa-2,4-dien-1-yl)octadecanamide

N-(1-butyl-4-hydroxycyclohexa-2,4-dien-1-yl)octadecanamide (PubChem CID 150841676) has the molecular formula C28H51NO2 and a molecular weight of 433.72 g/mol. Its IUPAC name is N-(1-butyl-4-hydroxycyclohexa-2,4-dien-1-yl)octadecanamide.

Molecular Properties

Compound NameN-(1-butyl-4-hydroxycyclohexa-2,4-dien-1-yl)octadecanamide
PubChem CID150841676
Molecular FormulaC28H51NO2
Molecular Weight433.72 g/mol
Exact Mass433.39
IUPAC NameN-(1-butyl-4-hydroxycyclohexa-2,4-dien-1-yl)octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NC1(CCCC)C=CC(O)=CC1
InChIInChI=1S/C28H51NO2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(31)29-28(23-6-4-2)24-21-26(30)22-25-28/h21-22,24,30H,3-20,23,25H2,1-2H3,(H,29,31)
InChIKeyKOCQUESAUKMSAO-UHFFFAOYSA-N
XLogP8.69
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.72
LogP ≤ 58.69
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

5-[[4,4-di(nonyl)cyclohexa-1,5-dien-1-yl]methylamino]-5-oxopentanoic acid
CID 172842425
N-(2-methyloxiran-2-yl)octadecanamide
CID 141168952
N-(1-adamantyl)nonanamide
CID 4685611
1-N',9-N'-di(heptanoyl)nonanedihydrazide
CID 154340616
N-decanoyldecanamide
CID 87914075
N-(5-methyl-2-oxo-1,3-dioxan-5-yl)dodecanamide
CID 18996056
N-[1-(hydroxymethyl)cyclopentyl]heptanamide
CID 62518617
N-(2,5-dihydroxy-3,4,6-trimethylphenyl)undecanamide
CID 19788212
N-[1-(hydroxymethyl)cyclobutyl]nonanamide
CID 115878113
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
1-(nonanoylamino)cyclohexane-1-carboxylic acid
CID 43350921
1-(nonanoylamino)cycloheptane-1-carboxylic acid
CID 43172633

Frequently Asked Questions

What is the IUPAC name of N-(1-butyl-4-hydroxycyclohexa-2,4-dien-1-yl)octadecanamide?
The IUPAC name of N-(1-butyl-4-hydroxycyclohexa-2,4-dien-1-yl)octadecanamide (CID 150841676) is N-(1-butyl-4-hydroxycyclohexa-2,4-dien-1-yl)octadecanamide.
What is the SMILES notation for N-(1-butyl-4-hydroxycyclohexa-2,4-dien-1-yl)octadecanamide?
The canonical SMILES for N-(1-butyl-4-hydroxycyclohexa-2,4-dien-1-yl)octadecanamide is CCCCCCCCCCCCCCCCCC(=O)NC1(CCCC)C=CC(O)=CC1.
What is the InChIKey of N-(1-butyl-4-hydroxycyclohexa-2,4-dien-1-yl)octadecanamide?
The InChIKey is KOCQUESAUKMSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51NO2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(31)29-28(23-6-4-2)24-21-26(30)22-25-28/h21-22,24,30H,3-20,23,25H2,1-2H3,(H,29,31).
What are the key properties of N-(1-butyl-4-hydroxycyclohexa-2,4-dien-1-yl)octadecanamide?
N-(1-butyl-4-hydroxycyclohexa-2,4-dien-1-yl)octadecanamide has a molecular weight of 433.72 g/mol, XLogP of 8.69, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-butyl-4-hydroxycyclohexa-2,4-dien-1-yl)octadecanamide is sourced from PubChem (CID 150841676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).