3-benzoyloxy-2-(1-methoxy-1-oxopropan-2-ylidene)pentanoic acid

C16H18O6 — CID 67281415

IUPAC3-benzoyloxy-2-(1-methoxy-1-oxopropan-2-ylidene)pentanoic acid
SMILESCCC(OC(=O)c1ccccc1)C(C(=O)O)=C(C)C(=O)OC
InChIInChI=1S/C16H18O6/c1-4-12(13(14(17)18)10(2)15(19)21-3)22-16(20)11-8-6-5-7-9-11/h5-9,12H,4H2,1-3H3,(H,17,18)
InChIKeyLLDLBNIGDJKFOH-UHFFFAOYSA-N
MW306.31 g/mol
LogP2.20
Rot. Bonds6

About 3-benzoyloxy-2-(1-methoxy-1-oxopropan-2-ylidene)pentanoic acid

3-benzoyloxy-2-(1-methoxy-1-oxopropan-2-ylidene)pentanoic acid (PubChem CID 67281415) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is 3-benzoyloxy-2-(1-methoxy-1-oxopropan-2-ylidene)pentanoic acid.

Molecular Properties

Compound Name3-benzoyloxy-2-(1-methoxy-1-oxopropan-2-ylidene)pentanoic acid
PubChem CID67281415
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Name3-benzoyloxy-2-(1-methoxy-1-oxopropan-2-ylidene)pentanoic acid
SMILESCCC(OC(=O)c1ccccc1)C(C(=O)O)=C(C)C(=O)OC
InChIInChI=1S/C16H18O6/c1-4-12(13(14(17)18)10(2)15(19)21-3)22-16(20)11-8-6-5-7-9-11/h5-9,12H,4H2,1-3H3,(H,17,18)
InChIKeyLLDLBNIGDJKFOH-UHFFFAOYSA-N
XLogP2.20
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1-oxo-1-phenylbutan-2-yl) benzoate
CID 102496399
2-(4-methoxybenzoyl)oxybutanoic acid
CID 126720866
(1-methoxy-1-oxoheptan-2-yl) benzoate
CID 13122642
1-aminopropyl benzoate;copper
CID 70588917
(5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate
CID 126566908
3-O-[(2S)-1-methoxy-1-oxobutan-2-yl] 1-O-methyl benzene-1,3-dicarboxylate
CID 97191717
1,2-dihydroxybutyl benzoate
CID 140652937
[(2S)-pentan-2-yl] benzoate
CID 101019298
1-hydroxybutyl benzoate
CID 23042733
[1-oxo-1-(propan-2-ylamino)hexan-2-yl] benzoate
CID 12066050
[(3S,4S)-4-hydroxyhexan-3-yl] benzoate
CID 101228669
1-dimethoxyphosphorylpropyl benzoate
CID 134920574

Frequently Asked Questions

What is the IUPAC name of 3-benzoyloxy-2-(1-methoxy-1-oxopropan-2-ylidene)pentanoic acid?
The IUPAC name of 3-benzoyloxy-2-(1-methoxy-1-oxopropan-2-ylidene)pentanoic acid (CID 67281415) is 3-benzoyloxy-2-(1-methoxy-1-oxopropan-2-ylidene)pentanoic acid.
What is the SMILES notation for 3-benzoyloxy-2-(1-methoxy-1-oxopropan-2-ylidene)pentanoic acid?
The canonical SMILES for 3-benzoyloxy-2-(1-methoxy-1-oxopropan-2-ylidene)pentanoic acid is CCC(OC(=O)c1ccccc1)C(C(=O)O)=C(C)C(=O)OC.
What is the InChIKey of 3-benzoyloxy-2-(1-methoxy-1-oxopropan-2-ylidene)pentanoic acid?
The InChIKey is LLDLBNIGDJKFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6/c1-4-12(13(14(17)18)10(2)15(19)21-3)22-16(20)11-8-6-5-7-9-11/h5-9,12H,4H2,1-3H3,(H,17,18).
What are the key properties of 3-benzoyloxy-2-(1-methoxy-1-oxopropan-2-ylidene)pentanoic acid?
3-benzoyloxy-2-(1-methoxy-1-oxopropan-2-ylidene)pentanoic acid has a molecular weight of 306.31 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyloxy-2-(1-methoxy-1-oxopropan-2-ylidene)pentanoic acid is sourced from PubChem (CID 67281415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).