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

C20H31NO4 — CID 10337905

IUPAChexyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate
SMILESCCCCCCOC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C20H31NO4/c1-6-7-8-9-13-24-19(22)21-20(23)25-18-16(14(2)3)11-10-12-17(18)15(4)5/h10-12,14-15H,6-9,13H2,1-5H3,(H,21,22,23)
InChIKeyKRZUKBPDCGCSIY-UHFFFAOYSA-N
MW349.47 g/mol
LogP5.74
Rot. Bonds8

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

hexyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate (PubChem CID 10337905) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is hexyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate.

Molecular Properties

Compound Namehexyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate
PubChem CID10337905
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Namehexyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate
SMILESCCCCCCOC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C20H31NO4/c1-6-7-8-9-13-24-19(22)21-20(23)25-18-16(14(2)3)11-10-12-17(18)15(4)5/h10-12,14-15H,6-9,13H2,1-5H3,(H,21,22,23)
InChIKeyKRZUKBPDCGCSIY-UHFFFAOYSA-N
XLogP5.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.47
LogP ≤ 55.74
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 hexyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate?
The IUPAC name of hexyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate (CID 10337905) is hexyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate.
What is the SMILES notation for hexyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate?
The canonical SMILES for hexyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate is CCCCCCOC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of hexyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate?
The InChIKey is KRZUKBPDCGCSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4/c1-6-7-8-9-13-24-19(22)21-20(23)25-18-16(14(2)3)11-10-12-17(18)15(4)5/h10-12,14-15H,6-9,13H2,1-5H3,(H,21,22,23).
What are the key properties of hexyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate?
hexyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate has a molecular weight of 349.47 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate is sourced from PubChem (CID 10337905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).