2-hexoxyethyl 2-propylbenzoate

C18H28O3 — CID 140608686

IUPAC2-hexoxyethyl 2-propylbenzoate
SMILESCCCCCCOCCOC(=O)c1ccccc1CCC
InChIInChI=1S/C18H28O3/c1-3-5-6-9-13-20-14-15-21-18(19)17-12-8-7-11-16(17)10-4-2/h7-8,11-12H,3-6,9-10,13-15H2,1-2H3
InChIKeyHIDSWIMVEVSVJI-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.39
Rot. Bonds11

About 2-hexoxyethyl 2-propylbenzoate

2-hexoxyethyl 2-propylbenzoate (PubChem CID 140608686) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 2-hexoxyethyl 2-propylbenzoate.

Molecular Properties

Compound Name2-hexoxyethyl 2-propylbenzoate
PubChem CID140608686
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name2-hexoxyethyl 2-propylbenzoate
SMILESCCCCCCOCCOC(=O)c1ccccc1CCC
InChIInChI=1S/C18H28O3/c1-3-5-6-9-13-20-14-15-21-18(19)17-12-8-7-11-16(17)10-4-2/h7-8,11-12H,3-6,9-10,13-15H2,1-2H3
InChIKeyHIDSWIMVEVSVJI-UHFFFAOYSA-N
XLogP4.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octyl 2-propylbenzoate
CID 20558589
butyl 2-propylbenzoate
CID 20558593
2-(7-methyloctoxy)ethyl 2-butylbenzoate
CID 140608631
2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxycarbonyl]benzoic acid
CID 141493838
2-nonoxyethyl 2-methylbenzoate
CID 140608638
1-O-decyl 2-O-[2-(2-hydroxyethoxy)ethyl] benzene-1,2-dicarboxylate
CID 170841279
heptyl 2-[2-(methylamino)ethyl]benzoate
CID 104548525
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
diicosyl benzene-1,2-dicarboxylate
CID 22491819
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391

Frequently Asked Questions

What is the IUPAC name of 2-hexoxyethyl 2-propylbenzoate?
The IUPAC name of 2-hexoxyethyl 2-propylbenzoate (CID 140608686) is 2-hexoxyethyl 2-propylbenzoate.
What is the SMILES notation for 2-hexoxyethyl 2-propylbenzoate?
The canonical SMILES for 2-hexoxyethyl 2-propylbenzoate is CCCCCCOCCOC(=O)c1ccccc1CCC.
What is the InChIKey of 2-hexoxyethyl 2-propylbenzoate?
The InChIKey is HIDSWIMVEVSVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-3-5-6-9-13-20-14-15-21-18(19)17-12-8-7-11-16(17)10-4-2/h7-8,11-12H,3-6,9-10,13-15H2,1-2H3.
What are the key properties of 2-hexoxyethyl 2-propylbenzoate?
2-hexoxyethyl 2-propylbenzoate has a molecular weight of 292.42 g/mol, XLogP of 4.39, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexoxyethyl 2-propylbenzoate is sourced from PubChem (CID 140608686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).