hexan-2-one;pentan-2-one;phenyl N-methylcarbamate

C19H31NO4 — CID 158958417

IUPAChexan-2-one;pentan-2-one;phenyl N-methylcarbamate
SMILESCCCC(C)=O.CCCCC(C)=O.CNC(=O)Oc1ccccc1
InChIInChI=1S/C8H9NO2.C6H12O.C5H10O/c1-9-8(10)11-7-5-3-2-4-6-7;1-3-4-5-6(2)7;1-3-4-5(2)6/h2-6H,1H3,(H,9,10);3-5H2,1-2H3;3-4H2,1-2H3
InChIKeyJMHQIFZASKIARO-UHFFFAOYSA-N
MW337.46 g/mol
LogP4.55
Rot. Bonds6

About hexan-2-one;pentan-2-one;phenyl N-methylcarbamate

hexan-2-one;pentan-2-one;phenyl N-methylcarbamate (PubChem CID 158958417) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is hexan-2-one;pentan-2-one;phenyl N-methylcarbamate.

Molecular Properties

Compound Namehexan-2-one;pentan-2-one;phenyl N-methylcarbamate
PubChem CID158958417
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Namehexan-2-one;pentan-2-one;phenyl N-methylcarbamate
SMILESCCCC(C)=O.CCCCC(C)=O.CNC(=O)Oc1ccccc1
InChIInChI=1S/C8H9NO2.C6H12O.C5H10O/c1-9-8(10)11-7-5-3-2-4-6-7;1-3-4-5-6(2)7;1-3-4-5(2)6/h2-6H,1H3,(H,9,10);3-5H2,1-2H3;3-4H2,1-2H3
InChIKeyJMHQIFZASKIARO-UHFFFAOYSA-N
XLogP4.55
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of hexan-2-one;pentan-2-one;phenyl N-methylcarbamate?
The IUPAC name of hexan-2-one;pentan-2-one;phenyl N-methylcarbamate (CID 158958417) is hexan-2-one;pentan-2-one;phenyl N-methylcarbamate.
What is the SMILES notation for hexan-2-one;pentan-2-one;phenyl N-methylcarbamate?
The canonical SMILES for hexan-2-one;pentan-2-one;phenyl N-methylcarbamate is CCCC(C)=O.CCCCC(C)=O.CNC(=O)Oc1ccccc1.
What is the InChIKey of hexan-2-one;pentan-2-one;phenyl N-methylcarbamate?
The InChIKey is JMHQIFZASKIARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2.C6H12O.C5H10O/c1-9-8(10)11-7-5-3-2-4-6-7;1-3-4-5-6(2)7;1-3-4-5(2)6/h2-6H,1H3,(H,9,10);3-5H2,1-2H3;3-4H2,1-2H3.
What are the key properties of hexan-2-one;pentan-2-one;phenyl N-methylcarbamate?
hexan-2-one;pentan-2-one;phenyl N-methylcarbamate has a molecular weight of 337.46 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-2-one;pentan-2-one;phenyl N-methylcarbamate is sourced from PubChem (CID 158958417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).