2-benzoyloxybutanedioic acid;methoxymethane;penta-1,4-diene

C18H24O7 — CID 153349547

IUPAC2-benzoyloxybutanedioic acid;methoxymethane;penta-1,4-diene
SMILESC=CCC=C.COC.O=C(O)CC(OC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C11H10O6.C5H8.C2H6O/c12-9(13)6-8(10(14)15)17-11(16)7-4-2-1-3-5-7;1-3-5-4-2;1-3-2/h1-5,8H,6H2,(H,12,13)(H,14,15);3-4H,1-2,5H2;1-2H3
InChIKeyNDBZCORZINAXBZ-UHFFFAOYSA-N
MW352.38 g/mol
LogP2.78
Rot. Bonds7

About 2-benzoyloxybutanedioic acid;methoxymethane;penta-1,4-diene

2-benzoyloxybutanedioic acid;methoxymethane;penta-1,4-diene (PubChem CID 153349547) has the molecular formula C18H24O7 and a molecular weight of 352.38 g/mol. Its IUPAC name is 2-benzoyloxybutanedioic acid;methoxymethane;penta-1,4-diene.

Molecular Properties

Compound Name2-benzoyloxybutanedioic acid;methoxymethane;penta-1,4-diene
PubChem CID153349547
Molecular FormulaC18H24O7
Molecular Weight352.38 g/mol
Exact Mass352.15
IUPAC Name2-benzoyloxybutanedioic acid;methoxymethane;penta-1,4-diene
SMILESC=CCC=C.COC.O=C(O)CC(OC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C11H10O6.C5H8.C2H6O/c12-9(13)6-8(10(14)15)17-11(16)7-4-2-1-3-5-7;1-3-5-4-2;1-3-2/h1-5,8H,6H2,(H,12,13)(H,14,15);3-4H,1-2,5H2;1-2H3
InChIKeyNDBZCORZINAXBZ-UHFFFAOYSA-N
XLogP2.78
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-methoxybenzoyl)oxybutanedioic acid
CID 143010204
2-benzoyloxybutanedioic acid;pyrrole-2,5-dione
CID 68672727
2-[3,5-bis(1,2-dicarboxyethoxycarbonyl)benzoyl]oxybutanedioic acid
CID 20593255
3-benzoyloxy-4-(hydroxyamino)-4-oxobutanoic acid
CID 174447449
[1-(tert-butylamino)-1-oxopent-4-en-2-yl] benzoate
CID 12066047
[(2S,3S)-3-hydroxyhex-5-en-2-yl] benzoate
CID 134930488
(1-oxo-1-phenylbutan-2-yl) benzoate
CID 102496399
[(1E,3S)-1-bromohexa-1,5-dien-3-yl] benzoate
CID 72711907
[4,5-bis(methoxymethoxy)-6-oxohex-1-en-3-yl] benzoate
CID 542490
[(2R)-2-benzoyloxy-3-carboxypropyl]-trimethylazanium
CID 3035899
1,3-dihydroxypropyl benzoate;methoxymethane
CID 175588671
1-bromoundec-10-enyl benzoate
CID 169432361

Frequently Asked Questions

What is the IUPAC name of 2-benzoyloxybutanedioic acid;methoxymethane;penta-1,4-diene?
The IUPAC name of 2-benzoyloxybutanedioic acid;methoxymethane;penta-1,4-diene (CID 153349547) is 2-benzoyloxybutanedioic acid;methoxymethane;penta-1,4-diene.
What is the SMILES notation for 2-benzoyloxybutanedioic acid;methoxymethane;penta-1,4-diene?
The canonical SMILES for 2-benzoyloxybutanedioic acid;methoxymethane;penta-1,4-diene is C=CCC=C.COC.O=C(O)CC(OC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-benzoyloxybutanedioic acid;methoxymethane;penta-1,4-diene?
The InChIKey is NDBZCORZINAXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O6.C5H8.C2H6O/c12-9(13)6-8(10(14)15)17-11(16)7-4-2-1-3-5-7;1-3-5-4-2;1-3-2/h1-5,8H,6H2,(H,12,13)(H,14,15);3-4H,1-2,5H2;1-2H3.
What are the key properties of 2-benzoyloxybutanedioic acid;methoxymethane;penta-1,4-diene?
2-benzoyloxybutanedioic acid;methoxymethane;penta-1,4-diene has a molecular weight of 352.38 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyloxybutanedioic acid;methoxymethane;penta-1,4-diene is sourced from PubChem (CID 153349547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).