4-acetyl-6,10-dioxo-7-(2-oxopropyl)-10-phenylmethoxydecanoic acid

C22H28O7 — CID 161158120

IUPAC4-acetyl-6,10-dioxo-7-(2-oxopropyl)-10-phenylmethoxydecanoic acid
SMILESCC(=O)CC(CCC(=O)OCc1ccccc1)C(=O)CC(CCC(=O)O)C(C)=O
InChIInChI=1S/C22H28O7/c1-15(23)12-19(20(25)13-18(16(2)24)8-10-21(26)27)9-11-22(28)29-14-17-6-4-3-5-7-17/h3-7,18-19H,8-14H2,1-2H3,(H,26,27)
InChIKeyUPOIKCULZOSKDM-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.13
Rot. Bonds14

About 4-acetyl-6,10-dioxo-7-(2-oxopropyl)-10-phenylmethoxydecanoic acid

4-acetyl-6,10-dioxo-7-(2-oxopropyl)-10-phenylmethoxydecanoic acid (PubChem CID 161158120) has the molecular formula C22H28O7 and a molecular weight of 404.46 g/mol. Its IUPAC name is 4-acetyl-6,10-dioxo-7-(2-oxopropyl)-10-phenylmethoxydecanoic acid.

Molecular Properties

Compound Name4-acetyl-6,10-dioxo-7-(2-oxopropyl)-10-phenylmethoxydecanoic acid
PubChem CID161158120
Molecular FormulaC22H28O7
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC Name4-acetyl-6,10-dioxo-7-(2-oxopropyl)-10-phenylmethoxydecanoic acid
SMILESCC(=O)CC(CCC(=O)OCc1ccccc1)C(=O)CC(CCC(=O)O)C(C)=O
InChIInChI=1S/C22H28O7/c1-15(23)12-19(20(25)13-18(16(2)24)8-10-21(26)27)9-11-22(28)29-14-17-6-4-3-5-7-17/h3-7,18-19H,8-14H2,1-2H3,(H,26,27)
InChIKeyUPOIKCULZOSKDM-UHFFFAOYSA-N
XLogP3.13
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 3-acetyl-5-oxohexanoate
CID 90944680
benzyl (4R)-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxoheptanoate
CID 158335353
5-amino-4,7-dioxo-7-phenylmethoxyheptanoic acid
CID 11334957
benzyl 4-amino-5-oxooctanoate
CID 123170480
benzyl (4R,5R)-4,5-dichlorohexanoate
CID 166446710
benzyl (4S)-4-fluoropentanoate
CID 162416936
(2R)-2-aminopentanedioic acid;benzyl (4R)-4-(dibenzylamino)-5-oxohexanoate
CID 164987859
benzyl 4-acetyloxy-4-aminobutanoate
CID 138751106
(4S)-4-amino-5-oxo-5-phenylmethoxypentanoic acid
CID 7009632
benzyl 5-hydroxy-4-methylpentanoate
CID 70002041
dibenzyl (4R,7R,10R,13R,16R)-4-[(3R)-3-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-16-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-5,8,11,14-tetraoxo-7,10,13-tris(3-oxo-3-phenylmethoxypropyl)nonadecanedioate;(3R,6R,9R,12R,15R)-1-N,17-N-dihydroxy-3-N-[(4R)-1-(hydroxyamino)-8-(2-methoxyethoxy)-1,5-dioxooctan-4-yl]-6,9,12-tris[3-(hydroxyamino)-3-oxopropyl]-15-[(3R)-3-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-oxo-4-phenylbutyl]-5,8,11,14-tetraoxoheptadecane-1,3,17-tricarboxamide
CID 158833176
4-phenylmethoxycarbonyloctanoic acid
CID 68803226

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-6,10-dioxo-7-(2-oxopropyl)-10-phenylmethoxydecanoic acid?
The IUPAC name of 4-acetyl-6,10-dioxo-7-(2-oxopropyl)-10-phenylmethoxydecanoic acid (CID 161158120) is 4-acetyl-6,10-dioxo-7-(2-oxopropyl)-10-phenylmethoxydecanoic acid.
What is the SMILES notation for 4-acetyl-6,10-dioxo-7-(2-oxopropyl)-10-phenylmethoxydecanoic acid?
The canonical SMILES for 4-acetyl-6,10-dioxo-7-(2-oxopropyl)-10-phenylmethoxydecanoic acid is CC(=O)CC(CCC(=O)OCc1ccccc1)C(=O)CC(CCC(=O)O)C(C)=O.
What is the InChIKey of 4-acetyl-6,10-dioxo-7-(2-oxopropyl)-10-phenylmethoxydecanoic acid?
The InChIKey is UPOIKCULZOSKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O7/c1-15(23)12-19(20(25)13-18(16(2)24)8-10-21(26)27)9-11-22(28)29-14-17-6-4-3-5-7-17/h3-7,18-19H,8-14H2,1-2H3,(H,26,27).
What are the key properties of 4-acetyl-6,10-dioxo-7-(2-oxopropyl)-10-phenylmethoxydecanoic acid?
4-acetyl-6,10-dioxo-7-(2-oxopropyl)-10-phenylmethoxydecanoic acid has a molecular weight of 404.46 g/mol, XLogP of 3.13, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-6,10-dioxo-7-(2-oxopropyl)-10-phenylmethoxydecanoic acid is sourced from PubChem (CID 161158120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).