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

C26H43NO4 — CID 10048522

IUPACdodecan-2-yl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate
SMILESCCCCCCCCCCC(C)OC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C26H43NO4/c1-7-8-9-10-11-12-13-14-16-21(6)30-25(28)27-26(29)31-24-22(19(2)3)17-15-18-23(24)20(4)5/h15,17-21H,7-14,16H2,1-6H3,(H,27,28,29)
InChIKeyKIYOCCXOZZANBO-UHFFFAOYSA-N
MW433.63 g/mol
LogP8.08
Rot. Bonds13

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

dodecan-2-yl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate (PubChem CID 10048522) has the molecular formula C26H43NO4 and a molecular weight of 433.63 g/mol. Its IUPAC name is dodecan-2-yl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate.

Molecular Properties

Compound Namedodecan-2-yl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate
PubChem CID10048522
Molecular FormulaC26H43NO4
Molecular Weight433.63 g/mol
Exact Mass433.32
IUPAC Namedodecan-2-yl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate
SMILESCCCCCCCCCCC(C)OC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C26H43NO4/c1-7-8-9-10-11-12-13-14-16-21(6)30-25(28)27-26(29)31-24-22(19(2)3)17-15-18-23(24)20(4)5/h15,17-21H,7-14,16H2,1-6H3,(H,27,28,29)
InChIKeyKIYOCCXOZZANBO-UHFFFAOYSA-N
XLogP8.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.63
LogP ≤ 58.08
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 dodecan-2-yl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate?
The IUPAC name of dodecan-2-yl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate (CID 10048522) is dodecan-2-yl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate.
What is the SMILES notation for dodecan-2-yl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate?
The canonical SMILES for dodecan-2-yl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate is CCCCCCCCCCC(C)OC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of dodecan-2-yl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate?
The InChIKey is KIYOCCXOZZANBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO4/c1-7-8-9-10-11-12-13-14-16-21(6)30-25(28)27-26(29)31-24-22(19(2)3)17-15-18-23(24)20(4)5/h15,17-21H,7-14,16H2,1-6H3,(H,27,28,29).
What are the key properties of dodecan-2-yl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate?
dodecan-2-yl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate has a molecular weight of 433.63 g/mol, XLogP of 8.08, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-2-yl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate is sourced from PubChem (CID 10048522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).