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

C22H35NO4 — CID 10429693

IUPACoctyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate
SMILESCCCCCCCCOC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C22H35NO4/c1-6-7-8-9-10-11-15-26-21(24)23-22(25)27-20-18(16(2)3)13-12-14-19(20)17(4)5/h12-14,16-17H,6-11,15H2,1-5H3,(H,23,24,25)
InChIKeyKQIMLMKOVJJVNF-UHFFFAOYSA-N
MW377.53 g/mol
LogP6.52
Rot. Bonds10

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

octyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate (PubChem CID 10429693) has the molecular formula C22H35NO4 and a molecular weight of 377.53 g/mol. Its IUPAC name is octyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate.

Molecular Properties

Compound Nameoctyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate
PubChem CID10429693
Molecular FormulaC22H35NO4
Molecular Weight377.53 g/mol
Exact Mass377.26
IUPAC Nameoctyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate
SMILESCCCCCCCCOC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C22H35NO4/c1-6-7-8-9-10-11-15-26-21(24)23-22(25)27-20-18(16(2)3)13-12-14-19(20)17(4)5/h12-14,16-17H,6-11,15H2,1-5H3,(H,23,24,25)
InChIKeyKQIMLMKOVJJVNF-UHFFFAOYSA-N
XLogP6.52
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 56.52
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 octyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate?
The IUPAC name of octyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate (CID 10429693) is octyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate.
What is the SMILES notation for octyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate?
The canonical SMILES for octyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate is CCCCCCCCOC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of octyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate?
The InChIKey is KQIMLMKOVJJVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO4/c1-6-7-8-9-10-11-15-26-21(24)23-22(25)27-20-18(16(2)3)13-12-14-19(20)17(4)5/h12-14,16-17H,6-11,15H2,1-5H3,(H,23,24,25).
What are the key properties of octyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate?
octyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate has a molecular weight of 377.53 g/mol, XLogP of 6.52, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate is sourced from PubChem (CID 10429693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).