octadecyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate

C32H55NO4 — CID 10391874

IUPACoctadecyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C32H55NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-36-31(34)33-32(35)37-30-28(26(2)3)23-22-24-29(30)27(4)5/h22-24,26-27H,6-21,25H2,1-5H3,(H,33,34,35)
InChIKeyVVCUUVGFSHXLFL-UHFFFAOYSA-N
MW517.80 g/mol
LogP10.42
Rot. Bonds20

About octadecyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate

octadecyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate (PubChem CID 10391874) has the molecular formula C32H55NO4 and a molecular weight of 517.80 g/mol. Its IUPAC name is octadecyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate.

Molecular Properties

Compound Nameoctadecyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate
PubChem CID10391874
Molecular FormulaC32H55NO4
Molecular Weight517.80 g/mol
Exact Mass517.41
IUPAC Nameoctadecyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C32H55NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-36-31(34)33-32(35)37-30-28(26(2)3)23-22-24-29(30)27(4)5/h22-24,26-27H,6-21,25H2,1-5H3,(H,33,34,35)
InChIKeyVVCUUVGFSHXLFL-UHFFFAOYSA-N
XLogP10.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.80
LogP ≤ 510.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octadecyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate?
The IUPAC name of octadecyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate (CID 10391874) is octadecyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate.
What is the SMILES notation for octadecyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate?
The canonical SMILES for octadecyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate is CCCCCCCCCCCCCCCCCCOC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of octadecyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate?
The InChIKey is VVCUUVGFSHXLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-36-31(34)33-32(35)37-30-28(26(2)3)23-22-24-29(30)27(4)5/h22-24,26-27H,6-21,25H2,1-5H3,(H,33,34,35).
What are the key properties of octadecyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate?
octadecyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate has a molecular weight of 517.80 g/mol, XLogP of 10.42, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate is sourced from PubChem (CID 10391874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).