[2-[[(E)-but-2-enyl]carbamoyloxymethyl]-2-methylpentyl]carbamic acid

C13H24N2O4 — CID 6445222

IUPAC[2-[[(E)-but-2-enyl]carbamoyloxymethyl]-2-methylpentyl]carbamic acid
SMILESC/C=C/CNC(=O)OCC(C)(CCC)CNC(=O)O
InChIInChI=1S/C13H24N2O4/c1-4-6-8-14-12(18)19-10-13(3,7-5-2)9-15-11(16)17/h4,6,15H,5,7-10H2,1-3H3,(H,14,18)(H,16,17)/b6-4+
InChIKeyONKSYNDVJFTYGI-GQCTYLIASA-N
MW272.34 g/mol
LogP2.36
Rot. Bonds8

About [2-[[(E)-but-2-enyl]carbamoyloxymethyl]-2-methylpentyl]carbamic acid

[2-[[(E)-but-2-enyl]carbamoyloxymethyl]-2-methylpentyl]carbamic acid (PubChem CID 6445222) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is [2-[[(E)-but-2-enyl]carbamoyloxymethyl]-2-methylpentyl]carbamic acid.

Molecular Properties

Compound Name[2-[[(E)-but-2-enyl]carbamoyloxymethyl]-2-methylpentyl]carbamic acid
PubChem CID6445222
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name[2-[[(E)-but-2-enyl]carbamoyloxymethyl]-2-methylpentyl]carbamic acid
SMILESC/C=C/CNC(=O)OCC(C)(CCC)CNC(=O)O
InChIInChI=1S/C13H24N2O4/c1-4-6-8-14-12(18)19-10-13(3,7-5-2)9-15-11(16)17/h4,6,15H,5,7-10H2,1-3H3,(H,14,18)(H,16,17)/b6-4+
InChIKeyONKSYNDVJFTYGI-GQCTYLIASA-N
XLogP2.36
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(hydroxymethyl)-2-methylpentyl] N-prop-2-enylcarbamate
CID 91621260
N-[(E)-but-2-enyl]-2-fluoro-2-methylpentanamide;ethane
CID 178010245
[2-methyl-3-(propylcarbamoyloxy)-2-(propylcarbamoyloxymethyl)propyl] N-propylcarbamate
CID 126540668
[2-methyl-2-(propylcarbamoyloxymethyl)pentyl] N,N-diethylcarbamate
CID 21128470
tert-butyl N-[2-(aminomethyl)-2-methylpentyl]carbamate
CID 84726317
[2-(carbamoyloxymethyl)-2-methylpentyl] carbamate
CID 4064
acetic acid;[2-(carbamoyloxymethyl)-2-methylpentyl] carbamate
CID 18352582
[2-methyl-2-(3-methylbutylcarbamoyloxymethyl)pentyl] N-butylcarbamate
CID 21128467
(2-methyl-2-propylpentyl) acetate
CID 89417633
acetic acid;[2-(carbamoyloxymethyl)-2-methylpentyl] N-propan-2-ylcarbamate
CID 134348106
[3-(butylamino)-2-(butylaminomethyl)-2-methylpropyl] N-ethylcarbamate
CID 87800600
carbamic acid;[2-(hydroxymethyl)-2-methylpentyl] N-propan-2-ylsulfanylcarbamate
CID 21149682

Frequently Asked Questions

What is the IUPAC name of [2-[[(E)-but-2-enyl]carbamoyloxymethyl]-2-methylpentyl]carbamic acid?
The IUPAC name of [2-[[(E)-but-2-enyl]carbamoyloxymethyl]-2-methylpentyl]carbamic acid (CID 6445222) is [2-[[(E)-but-2-enyl]carbamoyloxymethyl]-2-methylpentyl]carbamic acid.
What is the SMILES notation for [2-[[(E)-but-2-enyl]carbamoyloxymethyl]-2-methylpentyl]carbamic acid?
The canonical SMILES for [2-[[(E)-but-2-enyl]carbamoyloxymethyl]-2-methylpentyl]carbamic acid is C/C=C/CNC(=O)OCC(C)(CCC)CNC(=O)O.
What is the InChIKey of [2-[[(E)-but-2-enyl]carbamoyloxymethyl]-2-methylpentyl]carbamic acid?
The InChIKey is ONKSYNDVJFTYGI-GQCTYLIASA-N. The full InChI is InChI=1S/C13H24N2O4/c1-4-6-8-14-12(18)19-10-13(3,7-5-2)9-15-11(16)17/h4,6,15H,5,7-10H2,1-3H3,(H,14,18)(H,16,17)/b6-4+.
What are the key properties of [2-[[(E)-but-2-enyl]carbamoyloxymethyl]-2-methylpentyl]carbamic acid?
[2-[[(E)-but-2-enyl]carbamoyloxymethyl]-2-methylpentyl]carbamic acid has a molecular weight of 272.34 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(E)-but-2-enyl]carbamoyloxymethyl]-2-methylpentyl]carbamic acid is sourced from PubChem (CID 6445222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).