2-undecoxycarbonylbenzoate

C19H27O4- — CID 18752402

IUPAC2-undecoxycarbonylbenzoate
SMILESCCCCCCCCCCCOC(=O)c1ccccc1C(=O)[O-]
InChIInChI=1S/C19H28O4/c1-2-3-4-5-6-7-8-9-12-15-23-19(22)17-14-11-10-13-16(17)18(20)21/h10-11,13-14H,2-9,12,15H2,1H3,(H,20,21)/p-1
InChIKeyCAZKHBNCZSWFFM-UHFFFAOYSA-M
MW319.42 g/mol
LogP3.74
Rot. Bonds12

About 2-undecoxycarbonylbenzoate

2-undecoxycarbonylbenzoate (PubChem CID 18752402) has the molecular formula C19H27O4- and a molecular weight of 319.42 g/mol. Its IUPAC name is 2-undecoxycarbonylbenzoate.

Molecular Properties

Compound Name2-undecoxycarbonylbenzoate
PubChem CID18752402
Molecular FormulaC19H27O4-
Molecular Weight319.42 g/mol
Exact Mass319.19
IUPAC Name2-undecoxycarbonylbenzoate
SMILESCCCCCCCCCCCOC(=O)c1ccccc1C(=O)[O-]
InChIInChI=1S/C19H28O4/c1-2-3-4-5-6-7-8-9-12-15-23-19(22)17-14-11-10-13-16(17)18(20)21/h10-11,13-14H,2-9,12,15H2,1H3,(H,20,21)/p-1
InChIKeyCAZKHBNCZSWFFM-UHFFFAOYSA-M
XLogP3.74
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-heptoxycarbonylbenzoate
CID 122715476
CID 101317872
CID 101317872
CID 101317865
CID 101317865
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
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421

Frequently Asked Questions

What is the IUPAC name of 2-undecoxycarbonylbenzoate?
The IUPAC name of 2-undecoxycarbonylbenzoate (CID 18752402) is 2-undecoxycarbonylbenzoate.
What is the SMILES notation for 2-undecoxycarbonylbenzoate?
The canonical SMILES for 2-undecoxycarbonylbenzoate is CCCCCCCCCCCOC(=O)c1ccccc1C(=O)[O-].
What is the InChIKey of 2-undecoxycarbonylbenzoate?
The InChIKey is CAZKHBNCZSWFFM-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H28O4/c1-2-3-4-5-6-7-8-9-12-15-23-19(22)17-14-11-10-13-16(17)18(20)21/h10-11,13-14H,2-9,12,15H2,1H3,(H,20,21)/p-1.
What are the key properties of 2-undecoxycarbonylbenzoate?
2-undecoxycarbonylbenzoate has a molecular weight of 319.42 g/mol, XLogP of 3.74, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-undecoxycarbonylbenzoate is sourced from PubChem (CID 18752402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).