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

C30H51NO4 — CID 10480700

IUPAChexadecyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate
SMILESCCCCCCCCCCCCCCCCOC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C30H51NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-34-29(32)31-30(33)35-28-26(24(2)3)21-20-22-27(28)25(4)5/h20-22,24-25H,6-19,23H2,1-5H3,(H,31,32,33)
InChIKeyHQFKXAQDLAZGMR-UHFFFAOYSA-N
MW489.74 g/mol
LogP9.64
Rot. Bonds18

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

hexadecyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate (PubChem CID 10480700) has the molecular formula C30H51NO4 and a molecular weight of 489.74 g/mol. Its IUPAC name is hexadecyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate.

Molecular Properties

Compound Namehexadecyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate
PubChem CID10480700
Molecular FormulaC30H51NO4
Molecular Weight489.74 g/mol
Exact Mass489.38
IUPAC Namehexadecyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate
SMILESCCCCCCCCCCCCCCCCOC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C30H51NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-34-29(32)31-30(33)35-28-26(24(2)3)21-20-22-27(28)25(4)5/h20-22,24-25H,6-19,23H2,1-5H3,(H,31,32,33)
InChIKeyHQFKXAQDLAZGMR-UHFFFAOYSA-N
XLogP9.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
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 hexadecyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate?
The IUPAC name of hexadecyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate (CID 10480700) is hexadecyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate.
What is the SMILES notation for hexadecyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate?
The canonical SMILES for hexadecyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate is CCCCCCCCCCCCCCCCOC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of hexadecyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate?
The InChIKey is HQFKXAQDLAZGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-34-29(32)31-30(33)35-28-26(24(2)3)21-20-22-27(28)25(4)5/h20-22,24-25H,6-19,23H2,1-5H3,(H,31,32,33).
What are the key properties of hexadecyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate?
hexadecyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate has a molecular weight of 489.74 g/mol, XLogP of 9.64, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate is sourced from PubChem (CID 10480700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).