2,5-diacetyloxy-3-hexa-2,4-dienylbenzoic acid

C17H18O6 — CID 173437346

IUPAC2,5-diacetyloxy-3-hexa-2,4-dienylbenzoic acid
SMILESCC=CC=CCc1cc(OC(C)=O)cc(C(=O)O)c1OC(C)=O
InChIInChI=1S/C17H18O6/c1-4-5-6-7-8-13-9-14(22-11(2)18)10-15(17(20)21)16(13)23-12(3)19/h4-7,9-10H,8H2,1-3H3,(H,20,21)
InChIKeyAIDJZXBADPYIIT-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.91
Rot. Bonds6

About 2,5-diacetyloxy-3-hexa-2,4-dienylbenzoic acid

2,5-diacetyloxy-3-hexa-2,4-dienylbenzoic acid (PubChem CID 173437346) has the molecular formula C17H18O6 and a molecular weight of 318.33 g/mol. Its IUPAC name is 2,5-diacetyloxy-3-hexa-2,4-dienylbenzoic acid.

Molecular Properties

Compound Name2,5-diacetyloxy-3-hexa-2,4-dienylbenzoic acid
PubChem CID173437346
Molecular FormulaC17H18O6
Molecular Weight318.33 g/mol
Exact Mass318.11
IUPAC Name2,5-diacetyloxy-3-hexa-2,4-dienylbenzoic acid
SMILESCC=CC=CCc1cc(OC(C)=O)cc(C(=O)O)c1OC(C)=O
InChIInChI=1S/C17H18O6/c1-4-5-6-7-8-13-9-14(22-11(2)18)10-15(17(20)21)16(13)23-12(3)19/h4-7,9-10H,8H2,1-3H3,(H,20,21)
InChIKeyAIDJZXBADPYIIT-UHFFFAOYSA-N
XLogP2.91
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-diacetyloxy-3-formylbenzoic acid
CID 166732059
2-acetyloxy-3,5-dimethylbenzoic acid
CID 50883231
5-acetyloxy-2-formylbenzoic acid
CID 23035901
(3,4,5-triacetyloxyphenyl) acetate
CID 15689628
CID 67900504
CID 67900504
(4-but-2-enylphenyl) acetate
CID 57109084
[4-[(E)-but-2-enyl]phenyl] acetate
CID 56613774
2-acetyloxy-3-bromo-5-ethylbenzoic acid
CID 50883031
2-acetyloxy-3-[2-[(2-acetyloxy-3-carboxyphenyl)methyl]prop-2-enyl]benzoic acid
CID 101156001
methyl 2,5-diacetyloxy-3-methylbenzoate
CID 156852348
2-[(2E,4E)-hexa-2,4-dienoxy]benzoic acid
CID 87203148
2-hexa-2,4-dienoxybenzoic acid
CID 91084675

Frequently Asked Questions

What is the IUPAC name of 2,5-diacetyloxy-3-hexa-2,4-dienylbenzoic acid?
The IUPAC name of 2,5-diacetyloxy-3-hexa-2,4-dienylbenzoic acid (CID 173437346) is 2,5-diacetyloxy-3-hexa-2,4-dienylbenzoic acid.
What is the SMILES notation for 2,5-diacetyloxy-3-hexa-2,4-dienylbenzoic acid?
The canonical SMILES for 2,5-diacetyloxy-3-hexa-2,4-dienylbenzoic acid is CC=CC=CCc1cc(OC(C)=O)cc(C(=O)O)c1OC(C)=O.
What is the InChIKey of 2,5-diacetyloxy-3-hexa-2,4-dienylbenzoic acid?
The InChIKey is AIDJZXBADPYIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O6/c1-4-5-6-7-8-13-9-14(22-11(2)18)10-15(17(20)21)16(13)23-12(3)19/h4-7,9-10H,8H2,1-3H3,(H,20,21).
What are the key properties of 2,5-diacetyloxy-3-hexa-2,4-dienylbenzoic acid?
2,5-diacetyloxy-3-hexa-2,4-dienylbenzoic acid has a molecular weight of 318.33 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diacetyloxy-3-hexa-2,4-dienylbenzoic acid is sourced from PubChem (CID 173437346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).