2,2-dimethylpropyl N-(4,4-dimethylpentyl)carbamate

C13H27NO2 — CID 59350872

IUPAC2,2-dimethylpropyl N-(4,4-dimethylpentyl)carbamate
SMILESCC(C)(C)CCCNC(=O)OCC(C)(C)C
InChIInChI=1S/C13H27NO2/c1-12(2,3)8-7-9-14-11(15)16-10-13(4,5)6/h7-10H2,1-6H3,(H,14,15)
InChIKeyMZONMQVEVFZQNM-UHFFFAOYSA-N
MW229.36 g/mol
LogP3.59
Rot. Bonds4

About 2,2-dimethylpropyl N-(4,4-dimethylpentyl)carbamate

2,2-dimethylpropyl N-(4,4-dimethylpentyl)carbamate (PubChem CID 59350872) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-(4,4-dimethylpentyl)carbamate.

Molecular Properties

Compound Name2,2-dimethylpropyl N-(4,4-dimethylpentyl)carbamate
PubChem CID59350872
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name2,2-dimethylpropyl N-(4,4-dimethylpentyl)carbamate
SMILESCC(C)(C)CCCNC(=O)OCC(C)(C)C
InChIInChI=1S/C13H27NO2/c1-12(2,3)8-7-9-14-11(15)16-10-13(4,5)6/h7-10H2,1-6H3,(H,14,15)
InChIKeyMZONMQVEVFZQNM-UHFFFAOYSA-N
XLogP3.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 53.59
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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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-(4,4-dimethylpentyl)carbamate?
The IUPAC name of 2,2-dimethylpropyl N-(4,4-dimethylpentyl)carbamate (CID 59350872) is 2,2-dimethylpropyl N-(4,4-dimethylpentyl)carbamate.
What is the SMILES notation for 2,2-dimethylpropyl N-(4,4-dimethylpentyl)carbamate?
The canonical SMILES for 2,2-dimethylpropyl N-(4,4-dimethylpentyl)carbamate is CC(C)(C)CCCNC(=O)OCC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl N-(4,4-dimethylpentyl)carbamate?
The InChIKey is MZONMQVEVFZQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-12(2,3)8-7-9-14-11(15)16-10-13(4,5)6/h7-10H2,1-6H3,(H,14,15).
What are the key properties of 2,2-dimethylpropyl N-(4,4-dimethylpentyl)carbamate?
2,2-dimethylpropyl N-(4,4-dimethylpentyl)carbamate has a molecular weight of 229.36 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl N-(4,4-dimethylpentyl)carbamate is sourced from PubChem (CID 59350872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).