4-[(15-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl)oxy]-4-oxobutanoic acid

C20H30O8 — CID 162815879

IUPAC4-[(15-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl)oxy]-4-oxobutanoic acid
SMILESCC1OC(=O)C=CC(=O)C(OC(=O)CCC(=O)O)CCCCCCCCC1O
InChIInChI=1S/C20H30O8/c1-14-15(21)8-6-4-2-3-5-7-9-17(16(22)10-12-19(25)27-14)28-20(26)13-11-18(23)24/h10,12,14-15,17,21H,2-9,11,13H2,1H3,(H,23,24)
InChIKeyOMAWGNJHHJSGDZ-UHFFFAOYSA-N
MW398.45 g/mol
LogP2.32
Rot. Bonds4

About 4-[(15-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl)oxy]-4-oxobutanoic acid

4-[(15-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl)oxy]-4-oxobutanoic acid (PubChem CID 162815879) has the molecular formula C20H30O8 and a molecular weight of 398.45 g/mol. Its IUPAC name is 4-[(15-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(15-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl)oxy]-4-oxobutanoic acid
PubChem CID162815879
Molecular FormulaC20H30O8
Molecular Weight398.45 g/mol
Exact Mass398.19
IUPAC Name4-[(15-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl)oxy]-4-oxobutanoic acid
SMILESCC1OC(=O)C=CC(=O)C(OC(=O)CCC(=O)O)CCCCCCCCC1O
InChIInChI=1S/C20H30O8/c1-14-15(21)8-6-4-2-3-5-7-9-17(16(22)10-12-19(25)27-14)28-20(26)13-11-18(23)24/h10,12,14-15,17,21H,2-9,11,13H2,1H3,(H,23,24)
InChIKeyOMAWGNJHHJSGDZ-UHFFFAOYSA-N
XLogP2.32
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(15-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl)oxy]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[[(16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid
CID 171319109
4-[[(3Z,5R,6S,16R)-5-hydroxy-16-methyl-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid
CID 142437250
4-[[(3Z,5R,6S,16S)-5-hydroxy-16-(hydroxymethyl)-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid
CID 142437235
4-[(3,16-dimethyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl)oxy]-4-oxobutanoate
CID 71441342
(3E,6S,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione
CID 134831896
4-[[(9E)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl]oxy]-4-oxobutanoic acid
CID 172799055
4-[[(3E,5E,9E,11Z,17E,19E)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl]oxy]-4-oxobutanoic acid
CID 156963218
butanedioic acid;(6Z)-2,3-dihydro-1,4-dioxocine-5,8-dione
CID 88728346
5-[[(1R,2R,3E,7S,11E,13S,15S)-15-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-2-yl]oxy]-5-oxopentanoic acid
CID 11603581
(3E,5R,6S,19S)-5,6-dihydroxy-19-methyl-1-oxacyclononadec-3-en-2-one
CID 162811668
4-[[(3Z,5Z,8S,9Z,11Z,14S,19Z,24R)-14-hydroxy-24-methyl-2,16-dioxo-1-oxacyclotetracosa-3,5,9,11,19-pentaen-8-yl]oxy]-4-oxobutanoic acid
CID 102007426
4-[[(3Z,5E,8S,9E,11Z,14S,19E,24R)-14-hydroxy-24-methyl-2,16-dioxo-1-oxacyclotetracosa-3,5,9,11,19-pentaen-8-yl]oxy]-4-oxobutanoic acid
CID 10815318

Frequently Asked Questions

What is the IUPAC name of 4-[(15-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[(15-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl)oxy]-4-oxobutanoic acid (CID 162815879) is 4-[(15-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(15-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[(15-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl)oxy]-4-oxobutanoic acid is CC1OC(=O)C=CC(=O)C(OC(=O)CCC(=O)O)CCCCCCCCC1O.
What is the InChIKey of 4-[(15-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl)oxy]-4-oxobutanoic acid?
The InChIKey is OMAWGNJHHJSGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O8/c1-14-15(21)8-6-4-2-3-5-7-9-17(16(22)10-12-19(25)27-14)28-20(26)13-11-18(23)24/h10,12,14-15,17,21H,2-9,11,13H2,1H3,(H,23,24).
What are the key properties of 4-[(15-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl)oxy]-4-oxobutanoic acid?
4-[(15-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl)oxy]-4-oxobutanoic acid has a molecular weight of 398.45 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(15-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 162815879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).