hexanoic acid;methyl-(2-methylphenyl)carbamic acid

C15H23NO4 — CID 174982557

IUPAChexanoic acid;methyl-(2-methylphenyl)carbamic acid
SMILESCCCCCC(=O)O.Cc1ccccc1N(C)C(=O)O
InChIInChI=1S/C9H11NO2.C6H12O2/c1-7-5-3-4-6-8(7)10(2)9(11)12;1-2-3-4-5-6(7)8/h3-6H,1-2H3,(H,11,12);2-5H2,1H3,(H,7,8)
InChIKeyWKVRXIMUOMPPBO-UHFFFAOYSA-N
MW281.35 g/mol
LogP3.76
Rot. Bonds5

About hexanoic acid;methyl-(2-methylphenyl)carbamic acid

hexanoic acid;methyl-(2-methylphenyl)carbamic acid (PubChem CID 174982557) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is hexanoic acid;methyl-(2-methylphenyl)carbamic acid.

Molecular Properties

Compound Namehexanoic acid;methyl-(2-methylphenyl)carbamic acid
PubChem CID174982557
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Namehexanoic acid;methyl-(2-methylphenyl)carbamic acid
SMILESCCCCCC(=O)O.Cc1ccccc1N(C)C(=O)O
InChIInChI=1S/C9H11NO2.C6H12O2/c1-7-5-3-4-6-8(7)10(2)9(11)12;1-2-3-4-5-6(7)8/h3-6H,1-2H3,(H,11,12);2-5H2,1H3,(H,7,8)
InChIKeyWKVRXIMUOMPPBO-UHFFFAOYSA-N
XLogP3.76
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl-(2-methylphenyl)carbamic acid;pentanoic acid
CID 175069185
hexane;methyl-(2-methylphenyl)carbamic acid
CID 174980979
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CID 59823939
cobalt;octanoic acid;1,2-xylene
CID 175075701
3-(N-heptanoyl-2-methylanilino)propanoic acid
CID 60832644
(2-butylphenyl)-methylcarbamic acid
CID 57194702
N-[2-(N-dodecanoyl-2-methylanilino)ethyl]-N-(2-methylphenyl)dodecanamide
CID 4038839
3-butyl-1-methyl-1-(2-methylphenyl)urea
CID 116655391
hexanoic acid;1,4-xylene
CID 23205671
benzene;hexadecanoic acid
CID 162199490
benzene;decanoic acid
CID 159351150
2-(2-methylphenyl)propan-2-ylphosphane;octadecanoic acid
CID 173311958

Frequently Asked Questions

What is the IUPAC name of hexanoic acid;methyl-(2-methylphenyl)carbamic acid?
The IUPAC name of hexanoic acid;methyl-(2-methylphenyl)carbamic acid (CID 174982557) is hexanoic acid;methyl-(2-methylphenyl)carbamic acid.
What is the SMILES notation for hexanoic acid;methyl-(2-methylphenyl)carbamic acid?
The canonical SMILES for hexanoic acid;methyl-(2-methylphenyl)carbamic acid is CCCCCC(=O)O.Cc1ccccc1N(C)C(=O)O.
What is the InChIKey of hexanoic acid;methyl-(2-methylphenyl)carbamic acid?
The InChIKey is WKVRXIMUOMPPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.C6H12O2/c1-7-5-3-4-6-8(7)10(2)9(11)12;1-2-3-4-5-6(7)8/h3-6H,1-2H3,(H,11,12);2-5H2,1H3,(H,7,8).
What are the key properties of hexanoic acid;methyl-(2-methylphenyl)carbamic acid?
hexanoic acid;methyl-(2-methylphenyl)carbamic acid has a molecular weight of 281.35 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexanoic acid;methyl-(2-methylphenyl)carbamic acid is sourced from PubChem (CID 174982557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).