octanoyl 4-(dimethylamino)benzoate

C17H25NO3 — CID 57468337

IUPACoctanoyl 4-(dimethylamino)benzoate
SMILESCCCCCCCC(=O)OC(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C17H25NO3/c1-4-5-6-7-8-9-16(19)21-17(20)14-10-12-15(13-11-14)18(2)3/h10-13H,4-9H2,1-3H3
InChIKeyAPKBBDAQSMQELL-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.80
Rot. Bonds8

About octanoyl 4-(dimethylamino)benzoate

octanoyl 4-(dimethylamino)benzoate (PubChem CID 57468337) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is octanoyl 4-(dimethylamino)benzoate.

Molecular Properties

Compound Nameoctanoyl 4-(dimethylamino)benzoate
PubChem CID57468337
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nameoctanoyl 4-(dimethylamino)benzoate
SMILESCCCCCCCC(=O)OC(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C17H25NO3/c1-4-5-6-7-8-9-16(19)21-17(20)14-10-12-15(13-11-14)18(2)3/h10-13H,4-9H2,1-3H3
InChIKeyAPKBBDAQSMQELL-UHFFFAOYSA-N
XLogP3.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

hexanoyl 4-methylbenzoate
CID 154360764
hexadecanoyl benzoate
CID 57040691
octanoyl benzoate
CID 15556056
bis[(Z)-octadec-9-enoyl] benzene-1,4-dicarboxylate
CID 141297968
nitrous acid;octyl 4-(dimethylamino)benzoate
CID 174402955
4-[(Z)-octadec-9-enoyl]oxycarbonylbenzoic acid
CID 174600003
pentanoyl 4-aminobenzoate
CID 57186397
2-[4-(dimethylamino)phenyl]ethyl dodecanoate
CID 54169047
dodecanoyl pyridine-3-carboxylate
CID 23450156
8-[4-(7-carboxyheptanoyloxycarbonyl)benzoyl]oxy-8-oxooctanoic acid
CID 175520890
dinonanoyl benzene-1,2-dicarboxylate
CID 175883332
1-O-methyl 3-O-octanoyl benzene-1,3-dicarboxylate
CID 174875379

Frequently Asked Questions

What is the IUPAC name of octanoyl 4-(dimethylamino)benzoate?
The IUPAC name of octanoyl 4-(dimethylamino)benzoate (CID 57468337) is octanoyl 4-(dimethylamino)benzoate.
What is the SMILES notation for octanoyl 4-(dimethylamino)benzoate?
The canonical SMILES for octanoyl 4-(dimethylamino)benzoate is CCCCCCCC(=O)OC(=O)c1ccc(N(C)C)cc1.
What is the InChIKey of octanoyl 4-(dimethylamino)benzoate?
The InChIKey is APKBBDAQSMQELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-4-5-6-7-8-9-16(19)21-17(20)14-10-12-15(13-11-14)18(2)3/h10-13H,4-9H2,1-3H3.
What are the key properties of octanoyl 4-(dimethylamino)benzoate?
octanoyl 4-(dimethylamino)benzoate has a molecular weight of 291.39 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octanoyl 4-(dimethylamino)benzoate is sourced from PubChem (CID 57468337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).