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

C30H51NO4 — CID 10458264

IUPAChexadecan-2-yl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate
SMILESCCCCCCCCCCCCCCC(C)OC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C30H51NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-20-25(6)34-29(32)31-30(33)35-28-26(23(2)3)21-19-22-27(28)24(4)5/h19,21-25H,7-18,20H2,1-6H3,(H,31,32,33)
InChIKeyYGFFDGGBXABQNE-UHFFFAOYSA-N
MW489.74 g/mol
LogP9.64
Rot. Bonds17

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

hexadecan-2-yl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate (PubChem CID 10458264) has the molecular formula C30H51NO4 and a molecular weight of 489.74 g/mol. Its IUPAC name is hexadecan-2-yl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate.

Molecular Properties

Compound Namehexadecan-2-yl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate
PubChem CID10458264
Molecular FormulaC30H51NO4
Molecular Weight489.74 g/mol
Exact Mass489.38
IUPAC Namehexadecan-2-yl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate
SMILESCCCCCCCCCCCCCCC(C)OC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C30H51NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-20-25(6)34-29(32)31-30(33)35-28-26(23(2)3)21-19-22-27(28)24(4)5/h19,21-25H,7-18,20H2,1-6H3,(H,31,32,33)
InChIKeyYGFFDGGBXABQNE-UHFFFAOYSA-N
XLogP9.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.74
LogP ≤ 59.64
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 hexadecan-2-yl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate?
The IUPAC name of hexadecan-2-yl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate (CID 10458264) is hexadecan-2-yl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate.
What is the SMILES notation for hexadecan-2-yl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate?
The canonical SMILES for hexadecan-2-yl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate is CCCCCCCCCCCCCCC(C)OC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of hexadecan-2-yl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate?
The InChIKey is YGFFDGGBXABQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-20-25(6)34-29(32)31-30(33)35-28-26(23(2)3)21-19-22-27(28)24(4)5/h19,21-25H,7-18,20H2,1-6H3,(H,31,32,33).
What are the key properties of hexadecan-2-yl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate?
hexadecan-2-yl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate has a molecular weight of 489.74 g/mol, XLogP of 9.64, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecan-2-yl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate is sourced from PubChem (CID 10458264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).