[(2E,4Z)-6-acetyloxy-2-(hydroxymethyl)hexa-2,4-dienyl] benzoate

C16H18O5 — CID 132579552

IUPAC[(2E,4Z)-6-acetyloxy-2-(hydroxymethyl)hexa-2,4-dienyl] benzoate
SMILESCC(=O)OC/C=C\C=C(/CO)COC(=O)c1ccccc1
InChIInChI=1S/C16H18O5/c1-13(18)20-10-6-5-7-14(11-17)12-21-16(19)15-8-3-2-4-9-15/h2-9,17H,10-12H2,1H3/b6-5-,14-7+
InChIKeyHQCSTAYBCFGZFV-NTBKVEBNSA-N
MW290.32 g/mol
LogP1.88
Rot. Bonds7

About [(2E,4Z)-6-acetyloxy-2-(hydroxymethyl)hexa-2,4-dienyl] benzoate

[(2E,4Z)-6-acetyloxy-2-(hydroxymethyl)hexa-2,4-dienyl] benzoate (PubChem CID 132579552) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is [(2E,4Z)-6-acetyloxy-2-(hydroxymethyl)hexa-2,4-dienyl] benzoate.

Molecular Properties

Compound Name[(2E,4Z)-6-acetyloxy-2-(hydroxymethyl)hexa-2,4-dienyl] benzoate
PubChem CID132579552
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Name[(2E,4Z)-6-acetyloxy-2-(hydroxymethyl)hexa-2,4-dienyl] benzoate
SMILESCC(=O)OC/C=C\C=C(/CO)COC(=O)c1ccccc1
InChIInChI=1S/C16H18O5/c1-13(18)20-10-6-5-7-14(11-17)12-21-16(19)15-8-3-2-4-9-15/h2-9,17H,10-12H2,1H3/b6-5-,14-7+
InChIKeyHQCSTAYBCFGZFV-NTBKVEBNSA-N
XLogP1.88
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-4-(acetyloxymethoxy)but-2-enyl] benzoate
CID 10683011
[(E)-4-oxobut-2-enyl] benzoate
CID 10943265
[(E)-but-2-enyl] benzoate
CID 5352600
(2-hydroxy-3-methylbut-2-enyl) benzoate
CID 162371830
(4-methyl-2-oxopent-3-enyl) benzoate
CID 102183557
[2-(methylamino)-2-oxoethyl] benzoate
CID 14033068
[(E)-4-bromobut-2-enyl] benzoate
CID 14236878
2-methylpent-2-enyl benzoate
CID 67081704
2,2-bis(acetyloxymethyl)butyl benzoate
CID 20870645
[(E)-4,4,4-trifluorobut-2-enyl] benzoate
CID 59287958
[(E)-5-hydroxy-4-methylpent-2-enyl] benzoate
CID 101452233
methane;3-phenylprop-2-enyl acetate
CID 161251880

Frequently Asked Questions

What is the IUPAC name of [(2E,4Z)-6-acetyloxy-2-(hydroxymethyl)hexa-2,4-dienyl] benzoate?
The IUPAC name of [(2E,4Z)-6-acetyloxy-2-(hydroxymethyl)hexa-2,4-dienyl] benzoate (CID 132579552) is [(2E,4Z)-6-acetyloxy-2-(hydroxymethyl)hexa-2,4-dienyl] benzoate.
What is the SMILES notation for [(2E,4Z)-6-acetyloxy-2-(hydroxymethyl)hexa-2,4-dienyl] benzoate?
The canonical SMILES for [(2E,4Z)-6-acetyloxy-2-(hydroxymethyl)hexa-2,4-dienyl] benzoate is CC(=O)OC/C=C\C=C(/CO)COC(=O)c1ccccc1.
What is the InChIKey of [(2E,4Z)-6-acetyloxy-2-(hydroxymethyl)hexa-2,4-dienyl] benzoate?
The InChIKey is HQCSTAYBCFGZFV-NTBKVEBNSA-N. The full InChI is InChI=1S/C16H18O5/c1-13(18)20-10-6-5-7-14(11-17)12-21-16(19)15-8-3-2-4-9-15/h2-9,17H,10-12H2,1H3/b6-5-,14-7+.
What are the key properties of [(2E,4Z)-6-acetyloxy-2-(hydroxymethyl)hexa-2,4-dienyl] benzoate?
[(2E,4Z)-6-acetyloxy-2-(hydroxymethyl)hexa-2,4-dienyl] benzoate has a molecular weight of 290.32 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4Z)-6-acetyloxy-2-(hydroxymethyl)hexa-2,4-dienyl] benzoate is sourced from PubChem (CID 132579552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).