octyl 2-propylbenzoate

C18H28O2 — CID 20558589

IUPACoctyl 2-propylbenzoate
SMILESCCCCCCCCOC(=O)c1ccccc1CCC
InChIInChI=1S/C18H28O2/c1-3-5-6-7-8-11-15-20-18(19)17-14-10-9-13-16(17)12-4-2/h9-10,13-14H,3-8,11-12,15H2,1-2H3
InChIKeyRTSMPHREWVCKOJ-UHFFFAOYSA-N
MW276.42 g/mol
LogP5.16
Rot. Bonds10

About octyl 2-propylbenzoate

octyl 2-propylbenzoate (PubChem CID 20558589) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is octyl 2-propylbenzoate.

Molecular Properties

Compound Nameoctyl 2-propylbenzoate
PubChem CID20558589
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Nameoctyl 2-propylbenzoate
SMILESCCCCCCCCOC(=O)c1ccccc1CCC
InChIInChI=1S/C18H28O2/c1-3-5-6-7-8-11-15-20-18(19)17-14-10-9-13-16(17)12-4-2/h9-10,13-14H,3-8,11-12,15H2,1-2H3
InChIKeyRTSMPHREWVCKOJ-UHFFFAOYSA-N
XLogP5.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.42
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-propylbenzoate
CID 20558593
2-hexoxyethyl 2-propylbenzoate
CID 140608686
heptyl 2-[2-(methylamino)ethyl]benzoate
CID 104548525
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
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 octyl 2-propylbenzoate?
The IUPAC name of octyl 2-propylbenzoate (CID 20558589) is octyl 2-propylbenzoate.
What is the SMILES notation for octyl 2-propylbenzoate?
The canonical SMILES for octyl 2-propylbenzoate is CCCCCCCCOC(=O)c1ccccc1CCC.
What is the InChIKey of octyl 2-propylbenzoate?
The InChIKey is RTSMPHREWVCKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-3-5-6-7-8-11-15-20-18(19)17-14-10-9-13-16(17)12-4-2/h9-10,13-14H,3-8,11-12,15H2,1-2H3.
What are the key properties of octyl 2-propylbenzoate?
octyl 2-propylbenzoate has a molecular weight of 276.42 g/mol, XLogP of 5.16, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-propylbenzoate is sourced from PubChem (CID 20558589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).