octyl 2-(propan-2-ylcarbamoyl)benzoate

C19H29NO3 — CID 6423557

IUPACoctyl 2-(propan-2-ylcarbamoyl)benzoate
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)NC(C)C
InChIInChI=1S/C19H29NO3/c1-4-5-6-7-8-11-14-23-19(22)17-13-10-9-12-16(17)18(21)20-15(2)3/h9-10,12-13,15H,4-8,11,14H2,1-3H3,(H,20,21)
InChIKeyPHBTXHPAMSADIF-UHFFFAOYSA-N
MW319.44 g/mol
LogP4.34
Rot. Bonds10

About octyl 2-(propan-2-ylcarbamoyl)benzoate

octyl 2-(propan-2-ylcarbamoyl)benzoate (PubChem CID 6423557) has the molecular formula C19H29NO3 and a molecular weight of 319.44 g/mol. Its IUPAC name is octyl 2-(propan-2-ylcarbamoyl)benzoate.

Molecular Properties

Compound Nameoctyl 2-(propan-2-ylcarbamoyl)benzoate
PubChem CID6423557
Molecular FormulaC19H29NO3
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC Nameoctyl 2-(propan-2-ylcarbamoyl)benzoate
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)NC(C)C
InChIInChI=1S/C19H29NO3/c1-4-5-6-7-8-11-14-23-19(22)17-13-10-9-12-16(17)18(21)20-15(2)3/h9-10,12-13,15H,4-8,11,14H2,1-3H3,(H,20,21)
InChIKeyPHBTXHPAMSADIF-UHFFFAOYSA-N
XLogP4.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 172705473
CID 172705473
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
cyclooctane;dioctyl benzene-1,2-dicarboxylate
CID 160957837
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
dioctyl benzene-1,2-dicarboxylate;hydrochloride
CID 172692264

Frequently Asked Questions

What is the IUPAC name of octyl 2-(propan-2-ylcarbamoyl)benzoate?
The IUPAC name of octyl 2-(propan-2-ylcarbamoyl)benzoate (CID 6423557) is octyl 2-(propan-2-ylcarbamoyl)benzoate.
What is the SMILES notation for octyl 2-(propan-2-ylcarbamoyl)benzoate?
The canonical SMILES for octyl 2-(propan-2-ylcarbamoyl)benzoate is CCCCCCCCOC(=O)c1ccccc1C(=O)NC(C)C.
What is the InChIKey of octyl 2-(propan-2-ylcarbamoyl)benzoate?
The InChIKey is PHBTXHPAMSADIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-4-5-6-7-8-11-14-23-19(22)17-13-10-9-12-16(17)18(21)20-15(2)3/h9-10,12-13,15H,4-8,11,14H2,1-3H3,(H,20,21).
What are the key properties of octyl 2-(propan-2-ylcarbamoyl)benzoate?
octyl 2-(propan-2-ylcarbamoyl)benzoate has a molecular weight of 319.44 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-(propan-2-ylcarbamoyl)benzoate is sourced from PubChem (CID 6423557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).