tert-butyl N-[1-(4-octylphenyl)-5-oxopentan-3-yl]carbamate

C24H39NO3 — CID 87838060

IUPACtert-butyl N-[1-(4-octylphenyl)-5-oxopentan-3-yl]carbamate
SMILESCCCCCCCCc1ccc(CCC(CC=O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H39NO3/c1-5-6-7-8-9-10-11-20-12-14-21(15-13-20)16-17-22(18-19-26)25-23(27)28-24(2,3)4/h12-15,19,22H,5-11,16-18H2,1-4H3,(H,25,27)
InChIKeyYZIKMSYFHUHARV-UHFFFAOYSA-N
MW389.58 g/mol
LogP6.00
Rot. Bonds13

About tert-butyl N-[1-(4-octylphenyl)-5-oxopentan-3-yl]carbamate

tert-butyl N-[1-(4-octylphenyl)-5-oxopentan-3-yl]carbamate (PubChem CID 87838060) has the molecular formula C24H39NO3 and a molecular weight of 389.58 g/mol. Its IUPAC name is tert-butyl N-[1-(4-octylphenyl)-5-oxopentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-octylphenyl)-5-oxopentan-3-yl]carbamate
PubChem CID87838060
Molecular FormulaC24H39NO3
Molecular Weight389.58 g/mol
Exact Mass389.29
IUPAC Nametert-butyl N-[1-(4-octylphenyl)-5-oxopentan-3-yl]carbamate
SMILESCCCCCCCCc1ccc(CCC(CC=O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H39NO3/c1-5-6-7-8-9-10-11-20-12-14-21(15-13-20)16-17-22(18-19-26)25-23(27)28-24(2,3)4/h12-15,19,22H,5-11,16-18H2,1-4H3,(H,25,27)
InChIKeyYZIKMSYFHUHARV-UHFFFAOYSA-N
XLogP6.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.58
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[1-amino-4-(4-decan-2-ylphenyl)-1-oxobutan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-octylphenyl)-5-oxopentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-octylphenyl)-5-oxopentan-3-yl]carbamate (CID 87838060) is tert-butyl N-[1-(4-octylphenyl)-5-oxopentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-octylphenyl)-5-oxopentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-octylphenyl)-5-oxopentan-3-yl]carbamate is CCCCCCCCc1ccc(CCC(CC=O)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[1-(4-octylphenyl)-5-oxopentan-3-yl]carbamate?
The InChIKey is YZIKMSYFHUHARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO3/c1-5-6-7-8-9-10-11-20-12-14-21(15-13-20)16-17-22(18-19-26)25-23(27)28-24(2,3)4/h12-15,19,22H,5-11,16-18H2,1-4H3,(H,25,27).
What are the key properties of tert-butyl N-[1-(4-octylphenyl)-5-oxopentan-3-yl]carbamate?
tert-butyl N-[1-(4-octylphenyl)-5-oxopentan-3-yl]carbamate has a molecular weight of 389.58 g/mol, XLogP of 6.00, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-octylphenyl)-5-oxopentan-3-yl]carbamate is sourced from PubChem (CID 87838060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).