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

C25H41NO4 — CID 10387375

IUPACundecyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate
SMILESCCCCCCCCCCCOC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C25H41NO4/c1-6-7-8-9-10-11-12-13-14-18-29-24(27)26-25(28)30-23-21(19(2)3)16-15-17-22(23)20(4)5/h15-17,19-20H,6-14,18H2,1-5H3,(H,26,27,28)
InChIKeyYLHZEAAGXJHOIN-UHFFFAOYSA-N
MW419.61 g/mol
LogP7.69
Rot. Bonds13

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

undecyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate (PubChem CID 10387375) has the molecular formula C25H41NO4 and a molecular weight of 419.61 g/mol. Its IUPAC name is undecyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate.

Molecular Properties

Compound Nameundecyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate
PubChem CID10387375
Molecular FormulaC25H41NO4
Molecular Weight419.61 g/mol
Exact Mass419.30
IUPAC Nameundecyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate
SMILESCCCCCCCCCCCOC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C25H41NO4/c1-6-7-8-9-10-11-12-13-14-18-29-24(27)26-25(28)30-23-21(19(2)3)16-15-17-22(23)20(4)5/h15-17,19-20H,6-14,18H2,1-5H3,(H,26,27,28)
InChIKeyYLHZEAAGXJHOIN-UHFFFAOYSA-N
XLogP7.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 57.69
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 undecyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate?
The IUPAC name of undecyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate (CID 10387375) is undecyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate.
What is the SMILES notation for undecyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate?
The canonical SMILES for undecyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate is CCCCCCCCCCCOC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of undecyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate?
The InChIKey is YLHZEAAGXJHOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO4/c1-6-7-8-9-10-11-12-13-14-18-29-24(27)26-25(28)30-23-21(19(2)3)16-15-17-22(23)20(4)5/h15-17,19-20H,6-14,18H2,1-5H3,(H,26,27,28).
What are the key properties of undecyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate?
undecyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate has a molecular weight of 419.61 g/mol, XLogP of 7.69, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate is sourced from PubChem (CID 10387375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).