tert-butyl N-[4-(7-methyloctyl)phenyl]carbamate

C20H33NO2 — CID 66988932

IUPACtert-butyl N-[4-(7-methyloctyl)phenyl]carbamate
SMILESCC(C)CCCCCCc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H33NO2/c1-16(2)10-8-6-7-9-11-17-12-14-18(15-13-17)21-19(22)23-20(3,4)5/h12-16H,6-11H2,1-5H3,(H,21,22)
InChIKeyREVFYBVTSVIQHD-UHFFFAOYSA-N
MW319.49 g/mol
LogP6.18
Rot. Bonds8

About tert-butyl N-[4-(7-methyloctyl)phenyl]carbamate

tert-butyl N-[4-(7-methyloctyl)phenyl]carbamate (PubChem CID 66988932) has the molecular formula C20H33NO2 and a molecular weight of 319.49 g/mol. Its IUPAC name is tert-butyl N-[4-(7-methyloctyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(7-methyloctyl)phenyl]carbamate
PubChem CID66988932
Molecular FormulaC20H33NO2
Molecular Weight319.49 g/mol
Exact Mass319.25
IUPAC Nametert-butyl N-[4-(7-methyloctyl)phenyl]carbamate
SMILESCC(C)CCCCCCc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H33NO2/c1-16(2)10-8-6-7-9-11-17-12-14-18(15-13-17)21-19(22)23-20(3,4)5/h12-16H,6-11H2,1-5H3,(H,21,22)
InChIKeyREVFYBVTSVIQHD-UHFFFAOYSA-N
XLogP6.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.49
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(7-methyloctyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(7-methyloctyl)phenyl]carbamate (CID 66988932) is tert-butyl N-[4-(7-methyloctyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(7-methyloctyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(7-methyloctyl)phenyl]carbamate is CC(C)CCCCCCc1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-(7-methyloctyl)phenyl]carbamate?
The InChIKey is REVFYBVTSVIQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO2/c1-16(2)10-8-6-7-9-11-17-12-14-18(15-13-17)21-19(22)23-20(3,4)5/h12-16H,6-11H2,1-5H3,(H,21,22).
What are the key properties of tert-butyl N-[4-(7-methyloctyl)phenyl]carbamate?
tert-butyl N-[4-(7-methyloctyl)phenyl]carbamate has a molecular weight of 319.49 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(7-methyloctyl)phenyl]carbamate is sourced from PubChem (CID 66988932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).