hexyl 3,4-diethyl-2-hydroxybenzoate

C17H26O3 — CID 175409220

IUPAChexyl 3,4-diethyl-2-hydroxybenzoate
SMILESCCCCCCOC(=O)c1ccc(CC)c(CC)c1O
InChIInChI=1S/C17H26O3/c1-4-7-8-9-12-20-17(19)15-11-10-13(5-2)14(6-3)16(15)18/h10-11,18H,4-9,12H2,1-3H3
InChIKeyPNVAEUMDMICHLY-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.25
Rot. Bonds8

About hexyl 3,4-diethyl-2-hydroxybenzoate

hexyl 3,4-diethyl-2-hydroxybenzoate (PubChem CID 175409220) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is hexyl 3,4-diethyl-2-hydroxybenzoate.

Molecular Properties

Compound Namehexyl 3,4-diethyl-2-hydroxybenzoate
PubChem CID175409220
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Namehexyl 3,4-diethyl-2-hydroxybenzoate
SMILESCCCCCCOC(=O)c1ccc(CC)c(CC)c1O
InChIInChI=1S/C17H26O3/c1-4-7-8-9-12-20-17(19)15-11-10-13(5-2)14(6-3)16(15)18/h10-11,18H,4-9,12H2,1-3H3
InChIKeyPNVAEUMDMICHLY-UHFFFAOYSA-N
XLogP4.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.25
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

hexadecyl 2,3-dihydroxybenzoate
CID 14177662
pentadecyl 2,3-dihydroxybenzoate
CID 154094059
tetraundecyl benzene-1,2,3,4-tetracarboxylate
CID 141409401
tetraoctyl benzene-1,2,3,4-tetracarboxylate
CID 68783223
tetradecyl 1-hydroxynaphthalene-2-carboxylate
CID 141232785
octadecyl 1-hydroxynaphthalene-2-carboxylate
CID 141232786
ditridecyl benzene-1,2-dicarboxylate
CID 8379
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
diicosyl benzene-1,2-dicarboxylate
CID 22491819
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936

Frequently Asked Questions

What is the IUPAC name of hexyl 3,4-diethyl-2-hydroxybenzoate?
The IUPAC name of hexyl 3,4-diethyl-2-hydroxybenzoate (CID 175409220) is hexyl 3,4-diethyl-2-hydroxybenzoate.
What is the SMILES notation for hexyl 3,4-diethyl-2-hydroxybenzoate?
The canonical SMILES for hexyl 3,4-diethyl-2-hydroxybenzoate is CCCCCCOC(=O)c1ccc(CC)c(CC)c1O.
What is the InChIKey of hexyl 3,4-diethyl-2-hydroxybenzoate?
The InChIKey is PNVAEUMDMICHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-4-7-8-9-12-20-17(19)15-11-10-13(5-2)14(6-3)16(15)18/h10-11,18H,4-9,12H2,1-3H3.
What are the key properties of hexyl 3,4-diethyl-2-hydroxybenzoate?
hexyl 3,4-diethyl-2-hydroxybenzoate has a molecular weight of 278.39 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3,4-diethyl-2-hydroxybenzoate is sourced from PubChem (CID 175409220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).