2,4-dimethylpentan-3-yl N,N-dihexylcarbamate

C20H41NO2 — CID 58096615

IUPAC2,4-dimethylpentan-3-yl N,N-dihexylcarbamate
SMILESCCCCCCN(CCCCCC)C(=O)OC(C(C)C)C(C)C
InChIInChI=1S/C20H41NO2/c1-7-9-11-13-15-21(16-14-12-10-8-2)20(22)23-19(17(3)4)18(5)6/h17-19H,7-16H2,1-6H3
InChIKeyRDWOIUWCFHMKGE-UHFFFAOYSA-N
MW327.55 g/mol
LogP6.27
Rot. Bonds13

About 2,4-dimethylpentan-3-yl N,N-dihexylcarbamate

2,4-dimethylpentan-3-yl N,N-dihexylcarbamate (PubChem CID 58096615) has the molecular formula C20H41NO2 and a molecular weight of 327.55 g/mol. Its IUPAC name is 2,4-dimethylpentan-3-yl N,N-dihexylcarbamate.

Molecular Properties

Compound Name2,4-dimethylpentan-3-yl N,N-dihexylcarbamate
PubChem CID58096615
Molecular FormulaC20H41NO2
Molecular Weight327.55 g/mol
Exact Mass327.31
IUPAC Name2,4-dimethylpentan-3-yl N,N-dihexylcarbamate
SMILESCCCCCCN(CCCCCC)C(=O)OC(C(C)C)C(C)C
InChIInChI=1S/C20H41NO2/c1-7-9-11-13-15-21(16-14-12-10-8-2)20(22)23-19(17(3)4)18(5)6/h17-19H,7-16H2,1-6H3
InChIKeyRDWOIUWCFHMKGE-UHFFFAOYSA-N
XLogP6.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.55
LogP ≤ 56.27
H-Bond Donors ≤ 50
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 2,4-dimethylpentan-3-yl N,N-dihexylcarbamate?
The IUPAC name of 2,4-dimethylpentan-3-yl N,N-dihexylcarbamate (CID 58096615) is 2,4-dimethylpentan-3-yl N,N-dihexylcarbamate.
What is the SMILES notation for 2,4-dimethylpentan-3-yl N,N-dihexylcarbamate?
The canonical SMILES for 2,4-dimethylpentan-3-yl N,N-dihexylcarbamate is CCCCCCN(CCCCCC)C(=O)OC(C(C)C)C(C)C.
What is the InChIKey of 2,4-dimethylpentan-3-yl N,N-dihexylcarbamate?
The InChIKey is RDWOIUWCFHMKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41NO2/c1-7-9-11-13-15-21(16-14-12-10-8-2)20(22)23-19(17(3)4)18(5)6/h17-19H,7-16H2,1-6H3.
What are the key properties of 2,4-dimethylpentan-3-yl N,N-dihexylcarbamate?
2,4-dimethylpentan-3-yl N,N-dihexylcarbamate has a molecular weight of 327.55 g/mol, XLogP of 6.27, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentan-3-yl N,N-dihexylcarbamate is sourced from PubChem (CID 58096615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).