[2,6-di(propan-2-yl)phenyl] N-decoxycarbonylcarbamate

C24H39NO4 — CID 10001351

IUPAC[2,6-di(propan-2-yl)phenyl] N-decoxycarbonylcarbamate
SMILESCCCCCCCCCCOC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C24H39NO4/c1-6-7-8-9-10-11-12-13-17-28-23(26)25-24(27)29-22-20(18(2)3)15-14-16-21(22)19(4)5/h14-16,18-19H,6-13,17H2,1-5H3,(H,25,26,27)
InChIKeyNSHCXTCVIKWWST-UHFFFAOYSA-N
MW405.58 g/mol
LogP7.30
Rot. Bonds12

About [2,6-di(propan-2-yl)phenyl] N-decoxycarbonylcarbamate

[2,6-di(propan-2-yl)phenyl] N-decoxycarbonylcarbamate (PubChem CID 10001351) has the molecular formula C24H39NO4 and a molecular weight of 405.58 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)phenyl] N-decoxycarbonylcarbamate.

Molecular Properties

Compound Name[2,6-di(propan-2-yl)phenyl] N-decoxycarbonylcarbamate
PubChem CID10001351
Molecular FormulaC24H39NO4
Molecular Weight405.58 g/mol
Exact Mass405.29
IUPAC Name[2,6-di(propan-2-yl)phenyl] N-decoxycarbonylcarbamate
SMILESCCCCCCCCCCOC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C24H39NO4/c1-6-7-8-9-10-11-12-13-17-28-23(26)25-24(27)29-22-20(18(2)3)15-14-16-21(22)19(4)5/h14-16,18-19H,6-13,17H2,1-5H3,(H,25,26,27)
InChIKeyNSHCXTCVIKWWST-UHFFFAOYSA-N
XLogP7.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 57.30
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 [2,6-di(propan-2-yl)phenyl] N-decoxycarbonylcarbamate?
The IUPAC name of [2,6-di(propan-2-yl)phenyl] N-decoxycarbonylcarbamate (CID 10001351) is [2,6-di(propan-2-yl)phenyl] N-decoxycarbonylcarbamate.
What is the SMILES notation for [2,6-di(propan-2-yl)phenyl] N-decoxycarbonylcarbamate?
The canonical SMILES for [2,6-di(propan-2-yl)phenyl] N-decoxycarbonylcarbamate is CCCCCCCCCCOC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of [2,6-di(propan-2-yl)phenyl] N-decoxycarbonylcarbamate?
The InChIKey is NSHCXTCVIKWWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO4/c1-6-7-8-9-10-11-12-13-17-28-23(26)25-24(27)29-22-20(18(2)3)15-14-16-21(22)19(4)5/h14-16,18-19H,6-13,17H2,1-5H3,(H,25,26,27).
What are the key properties of [2,6-di(propan-2-yl)phenyl] N-decoxycarbonylcarbamate?
[2,6-di(propan-2-yl)phenyl] N-decoxycarbonylcarbamate has a molecular weight of 405.58 g/mol, XLogP of 7.30, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-di(propan-2-yl)phenyl] N-decoxycarbonylcarbamate is sourced from PubChem (CID 10001351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).