[4,5-bis(methoxymethoxy)-6-oxohex-1-en-3-yl] benzoate

C17H22O7 — CID 542490

IUPAC[4,5-bis(methoxymethoxy)-6-oxohex-1-en-3-yl] benzoate
SMILESC=CC(OC(=O)c1ccccc1)C(OCOC)C(C=O)OCOC
InChIInChI=1S/C17H22O7/c1-4-14(24-17(19)13-8-6-5-7-9-13)16(23-12-21-3)15(10-18)22-11-20-2/h4-10,14-16H,1,11-12H2,2-3H3
InChIKeyMRNFRKYLAWFQMI-UHFFFAOYSA-N
MW338.36 g/mol
LogP1.58
Rot. Bonds12

About [4,5-bis(methoxymethoxy)-6-oxohex-1-en-3-yl] benzoate

[4,5-bis(methoxymethoxy)-6-oxohex-1-en-3-yl] benzoate (PubChem CID 542490) has the molecular formula C17H22O7 and a molecular weight of 338.36 g/mol. Its IUPAC name is [4,5-bis(methoxymethoxy)-6-oxohex-1-en-3-yl] benzoate.

Molecular Properties

Compound Name[4,5-bis(methoxymethoxy)-6-oxohex-1-en-3-yl] benzoate
PubChem CID542490
Molecular FormulaC17H22O7
Molecular Weight338.36 g/mol
Exact Mass338.14
IUPAC Name[4,5-bis(methoxymethoxy)-6-oxohex-1-en-3-yl] benzoate
SMILESC=CC(OC(=O)c1ccccc1)C(OCOC)C(C=O)OCOC
InChIInChI=1S/C17H22O7/c1-4-14(24-17(19)13-8-6-5-7-9-13)16(23-12-21-3)15(10-18)22-11-20-2/h4-10,14-16H,1,11-12H2,2-3H3
InChIKeyMRNFRKYLAWFQMI-UHFFFAOYSA-N
XLogP1.58
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R)-3-benzoyloxy-4-hydroxy-1-oxopentan-2-yl] benzoate
CID 54253557
(3,4-dihydroxy-1-oxobutan-2-yl) benzoate
CID 174516706
[(2R)-2-(methoxymethoxy)pent-4-enyl] benzoate
CID 121004547
[(2R,3R,4R)-3,4-dibenzoyloxy-2-hydroxy-5-oxopentyl] benzoate
CID 20599066
1-cyanoprop-2-enyl benzoate
CID 13229624
1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl benzoate
CID 23036606
formic acid;prop-2-enyl benzoate
CID 174813743
[(2R,3R)-1-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]-3-(2-methoxyethoxymethoxy)pent-4-en-2-yl] benzoate
CID 54499802
[(2S,3S)-3-hydroxyhex-5-en-2-yl] benzoate
CID 134930488
2-benzoyloxybutanedioic acid;methoxymethane;penta-1,4-diene
CID 153349547
[(2R,3S,4S,5S)-6-methoxy-3,5-dimethyl-1,6-dioxo-4-triethylsilyloxyhexan-2-yl] benzoate
CID 10093737
(2S,3R)-2-(methoxymethoxy)-1,2,3-triphenylpent-4-en-1-one
CID 132538281

Frequently Asked Questions

What is the IUPAC name of [4,5-bis(methoxymethoxy)-6-oxohex-1-en-3-yl] benzoate?
The IUPAC name of [4,5-bis(methoxymethoxy)-6-oxohex-1-en-3-yl] benzoate (CID 542490) is [4,5-bis(methoxymethoxy)-6-oxohex-1-en-3-yl] benzoate.
What is the SMILES notation for [4,5-bis(methoxymethoxy)-6-oxohex-1-en-3-yl] benzoate?
The canonical SMILES for [4,5-bis(methoxymethoxy)-6-oxohex-1-en-3-yl] benzoate is C=CC(OC(=O)c1ccccc1)C(OCOC)C(C=O)OCOC.
What is the InChIKey of [4,5-bis(methoxymethoxy)-6-oxohex-1-en-3-yl] benzoate?
The InChIKey is MRNFRKYLAWFQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O7/c1-4-14(24-17(19)13-8-6-5-7-9-13)16(23-12-21-3)15(10-18)22-11-20-2/h4-10,14-16H,1,11-12H2,2-3H3.
What are the key properties of [4,5-bis(methoxymethoxy)-6-oxohex-1-en-3-yl] benzoate?
[4,5-bis(methoxymethoxy)-6-oxohex-1-en-3-yl] benzoate has a molecular weight of 338.36 g/mol, XLogP of 1.58, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-bis(methoxymethoxy)-6-oxohex-1-en-3-yl] benzoate is sourced from PubChem (CID 542490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).