2,4-diacetyloxy-3,6-dipropylbenzoic acid

C17H22O6 — CID 174289263

IUPAC2,4-diacetyloxy-3,6-dipropylbenzoic acid
SMILESCCCc1cc(OC(C)=O)c(CCC)c(OC(C)=O)c1C(=O)O
InChIInChI=1S/C17H22O6/c1-5-7-12-9-14(22-10(3)18)13(8-6-2)16(23-11(4)19)15(12)17(20)21/h9H,5-8H2,1-4H3,(H,20,21)
InChIKeyZZUHUNIFWHJTGF-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.14
Rot. Bonds7

About 2,4-diacetyloxy-3,6-dipropylbenzoic acid

2,4-diacetyloxy-3,6-dipropylbenzoic acid (PubChem CID 174289263) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2,4-diacetyloxy-3,6-dipropylbenzoic acid.

Molecular Properties

Compound Name2,4-diacetyloxy-3,6-dipropylbenzoic acid
PubChem CID174289263
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name2,4-diacetyloxy-3,6-dipropylbenzoic acid
SMILESCCCc1cc(OC(C)=O)c(CCC)c(OC(C)=O)c1C(=O)O
InChIInChI=1S/C17H22O6/c1-5-7-12-9-14(22-10(3)18)13(8-6-2)16(23-11(4)19)15(12)17(20)21/h9H,5-8H2,1-4H3,(H,20,21)
InChIKeyZZUHUNIFWHJTGF-UHFFFAOYSA-N
XLogP3.14
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-acetyloxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid
CID 155520441
(3-acetyloxy-4-propylphenyl) acetate
CID 14592780
(2,3,4-triethyl-5-propylphenyl) hydrogen carbonate
CID 87299833
(2-methoxy-6-propylphenyl) acetate
CID 170893292
2-acetyloxy-4-nitro-6-pentadecylbenzoic acid
CID 24966595
2-hydroxy-3-(4-hydroxy-2-methoxy-6-propylbenzoyl)oxy-4-methoxy-6-propylbenzoic acid
CID 586814
(2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl) acetate
CID 23549371
3-(2,4-dihydroxy-6-propylbenzoyl)oxy-2-hydroxy-4-methoxy-6-propylbenzoic acid
CID 53439657
(3,4,5-triacetyloxyphenyl) acetate
CID 15689628
(2-acetyloxy-3,4-diethylphenyl) acetate
CID 18540629
[4-(4-acetyloxy-2-propylphenyl)-3-propylphenyl] acetate
CID 102006253
2,6-diacetyloxybenzoic acid
CID 10007406

Frequently Asked Questions

What is the IUPAC name of 2,4-diacetyloxy-3,6-dipropylbenzoic acid?
The IUPAC name of 2,4-diacetyloxy-3,6-dipropylbenzoic acid (CID 174289263) is 2,4-diacetyloxy-3,6-dipropylbenzoic acid.
What is the SMILES notation for 2,4-diacetyloxy-3,6-dipropylbenzoic acid?
The canonical SMILES for 2,4-diacetyloxy-3,6-dipropylbenzoic acid is CCCc1cc(OC(C)=O)c(CCC)c(OC(C)=O)c1C(=O)O.
What is the InChIKey of 2,4-diacetyloxy-3,6-dipropylbenzoic acid?
The InChIKey is ZZUHUNIFWHJTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O6/c1-5-7-12-9-14(22-10(3)18)13(8-6-2)16(23-11(4)19)15(12)17(20)21/h9H,5-8H2,1-4H3,(H,20,21).
What are the key properties of 2,4-diacetyloxy-3,6-dipropylbenzoic acid?
2,4-diacetyloxy-3,6-dipropylbenzoic acid has a molecular weight of 322.36 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diacetyloxy-3,6-dipropylbenzoic acid is sourced from PubChem (CID 174289263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).