4-(6-cyano-1-methoxy-1-oxohexan-2-yl)-2-methylbenzoic acid

C16H19NO4 — CID 175200699

IUPAC4-(6-cyano-1-methoxy-1-oxohexan-2-yl)-2-methylbenzoic acid
SMILESCOC(=O)C(CCCCC#N)c1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C16H19NO4/c1-11-10-12(7-8-13(11)15(18)19)14(16(20)21-2)6-4-3-5-9-17/h7-8,10,14H,3-6H2,1-2H3,(H,18,19)
InChIKeyPDHLMIUFRWZOOU-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.03
Rot. Bonds7

About 4-(6-cyano-1-methoxy-1-oxohexan-2-yl)-2-methylbenzoic acid

4-(6-cyano-1-methoxy-1-oxohexan-2-yl)-2-methylbenzoic acid (PubChem CID 175200699) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-(6-cyano-1-methoxy-1-oxohexan-2-yl)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(6-cyano-1-methoxy-1-oxohexan-2-yl)-2-methylbenzoic acid
PubChem CID175200699
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name4-(6-cyano-1-methoxy-1-oxohexan-2-yl)-2-methylbenzoic acid
SMILESCOC(=O)C(CCCCC#N)c1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C16H19NO4/c1-11-10-12(7-8-13(11)15(18)19)14(16(20)21-2)6-4-3-5-9-17/h7-8,10,14H,3-6H2,1-2H3,(H,18,19)
InChIKeyPDHLMIUFRWZOOU-UHFFFAOYSA-N
XLogP3.03
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(2S)-6-cyano-1-methoxy-1-oxohexan-2-yl]benzoate
CID 162514870
methyl 2-(3-chloro-4-methylphenyl)hexanoate
CID 107560881
2-methyl-4-propan-2-ylbenzoic acid
CID 22444417
4-(1-amino-2-oxopropyl)-2-methylbenzoic acid
CID 69415737
4-[(1S)-1-aminoethyl]-2-methylbenzoic acid;hydrochloride
CID 66868233
methyl 2-phenylheptanoate
CID 143443478
2-methyl-4-(1,2,4-trihydroxybutyl)benzoic acid
CID 171872602
ethyl (2S)-4-cyano-2-phenylbutanoate
CID 95479648
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-methylbenzoic acid
CID 171897684
4-(1-acetamidoethyl)-2-methylbenzoic acid
CID 66897656
N-(4-cyanobutyl)-4-hydroxy-2-methylbenzamide
CID 103865446
7-cyano-2-(3-iodophenyl)heptanoic acid
CID 174251280

Frequently Asked Questions

What is the IUPAC name of 4-(6-cyano-1-methoxy-1-oxohexan-2-yl)-2-methylbenzoic acid?
The IUPAC name of 4-(6-cyano-1-methoxy-1-oxohexan-2-yl)-2-methylbenzoic acid (CID 175200699) is 4-(6-cyano-1-methoxy-1-oxohexan-2-yl)-2-methylbenzoic acid.
What is the SMILES notation for 4-(6-cyano-1-methoxy-1-oxohexan-2-yl)-2-methylbenzoic acid?
The canonical SMILES for 4-(6-cyano-1-methoxy-1-oxohexan-2-yl)-2-methylbenzoic acid is COC(=O)C(CCCCC#N)c1ccc(C(=O)O)c(C)c1.
What is the InChIKey of 4-(6-cyano-1-methoxy-1-oxohexan-2-yl)-2-methylbenzoic acid?
The InChIKey is PDHLMIUFRWZOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-11-10-12(7-8-13(11)15(18)19)14(16(20)21-2)6-4-3-5-9-17/h7-8,10,14H,3-6H2,1-2H3,(H,18,19).
What are the key properties of 4-(6-cyano-1-methoxy-1-oxohexan-2-yl)-2-methylbenzoic acid?
4-(6-cyano-1-methoxy-1-oxohexan-2-yl)-2-methylbenzoic acid has a molecular weight of 289.33 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-cyano-1-methoxy-1-oxohexan-2-yl)-2-methylbenzoic acid is sourced from PubChem (CID 175200699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).