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

C20H30O7 — CID 171319109

IUPAC4-[[(16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid
SMILESC[C@@H]1CCCCCCCCCC(OC(=O)CCC(=O)O)C(=O)C=CC(=O)O1
InChIInChI=1S/C20H30O7/c1-15-9-7-5-3-2-4-6-8-10-17(16(21)11-13-19(24)26-15)27-20(25)14-12-18(22)23/h11,13,15,17H,2-10,12,14H2,1H3,(H,22,23)/t15-,17?/m1/s1
InChIKeyCAOCHWFVLJETKN-LDCVWXEPSA-N
MW382.45 g/mol
LogP3.34
Rot. Bonds4

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

4-[[(16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid (PubChem CID 171319109) has the molecular formula C20H30O7 and a molecular weight of 382.45 g/mol. Its IUPAC name is 4-[[(16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid
PubChem CID171319109
Molecular FormulaC20H30O7
Molecular Weight382.45 g/mol
Exact Mass382.20
IUPAC Name4-[[(16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid
SMILESC[C@@H]1CCCCCCCCCC(OC(=O)CCC(=O)O)C(=O)C=CC(=O)O1
InChIInChI=1S/C20H30O7/c1-15-9-7-5-3-2-4-6-8-10-17(16(21)11-13-19(24)26-15)27-20(25)14-12-18(22)23/h11,13,15,17H,2-10,12,14H2,1H3,(H,22,23)/t15-,17?/m1/s1
InChIKeyCAOCHWFVLJETKN-LDCVWXEPSA-N
XLogP3.34
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[(15-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl)oxy]-4-oxobutanoic acid
CID 162815879
4-[[(3Z,5R,6S,16R)-5-hydroxy-16-methyl-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid
CID 142437250
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-[[(3Z,5R,6S,16S)-5-hydroxy-16-(hydroxymethyl)-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid
CID 142437235
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
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
(3E,5R,6S,19S)-5,6-dihydroxy-19-methyl-1-oxacyclononadec-3-en-2-one
CID 162811668
(3E,14R)-14-methyl-1-oxacyclotetradec-3-en-2-one
CID 11127961
(12S)-12-methyl-1-oxacyclododec-3-en-2-one
CID 154368626

Frequently Asked Questions

What is the IUPAC name of 4-[[(16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid (CID 171319109) is 4-[[(16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid is C[C@@H]1CCCCCCCCCC(OC(=O)CCC(=O)O)C(=O)C=CC(=O)O1.
What is the InChIKey of 4-[[(16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid?
The InChIKey is CAOCHWFVLJETKN-LDCVWXEPSA-N. The full InChI is InChI=1S/C20H30O7/c1-15-9-7-5-3-2-4-6-8-10-17(16(21)11-13-19(24)26-15)27-20(25)14-12-18(22)23/h11,13,15,17H,2-10,12,14H2,1H3,(H,22,23)/t15-,17?/m1/s1.
What are the key properties of 4-[[(16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid?
4-[[(16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid has a molecular weight of 382.45 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 171319109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).