4-[(3,16-dimethyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl)oxy]-4-oxobutanoate

C21H31O7- — CID 71441342

IUPAC4-[(3,16-dimethyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl)oxy]-4-oxobutanoate
SMILESCC1=CC(=O)C(OC(=O)CCC(=O)[O-])CCCCCCCCCC(C)OC1=O
InChIInChI=1S/C21H32O7/c1-15-14-17(22)18(28-20(25)13-12-19(23)24)11-9-7-5-3-4-6-8-10-16(2)27-21(15)26/h14,16,18H,3-13H2,1-2H3,(H,23,24)/p-1
InChIKeyJERFBNZLFDZJGI-UHFFFAOYSA-M
MW395.47 g/mol
LogP2.40
Rot. Bonds4

About 4-[(3,16-dimethyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl)oxy]-4-oxobutanoate

4-[(3,16-dimethyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl)oxy]-4-oxobutanoate (PubChem CID 71441342) has the molecular formula C21H31O7- and a molecular weight of 395.47 g/mol. Its IUPAC name is 4-[(3,16-dimethyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl)oxy]-4-oxobutanoate.

Molecular Properties

Compound Name4-[(3,16-dimethyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl)oxy]-4-oxobutanoate
PubChem CID71441342
Molecular FormulaC21H31O7-
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC Name4-[(3,16-dimethyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl)oxy]-4-oxobutanoate
SMILESCC1=CC(=O)C(OC(=O)CCC(=O)[O-])CCCCCCCCCC(C)OC1=O
InChIInChI=1S/C21H32O7/c1-15-14-17(22)18(28-20(25)13-12-19(23)24)11-9-7-5-3-4-6-8-10-16(2)27-21(15)26/h14,16,18H,3-13H2,1-2H3,(H,23,24)/p-1
InChIKeyJERFBNZLFDZJGI-UHFFFAOYSA-M
XLogP2.40
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,16-dimethyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl)oxy]-4-oxobutanoate?
The IUPAC name of 4-[(3,16-dimethyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl)oxy]-4-oxobutanoate (CID 71441342) is 4-[(3,16-dimethyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl)oxy]-4-oxobutanoate.
What is the SMILES notation for 4-[(3,16-dimethyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl)oxy]-4-oxobutanoate?
The canonical SMILES for 4-[(3,16-dimethyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl)oxy]-4-oxobutanoate is CC1=CC(=O)C(OC(=O)CCC(=O)[O-])CCCCCCCCCC(C)OC1=O.
What is the InChIKey of 4-[(3,16-dimethyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl)oxy]-4-oxobutanoate?
The InChIKey is JERFBNZLFDZJGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H32O7/c1-15-14-17(22)18(28-20(25)13-12-19(23)24)11-9-7-5-3-4-6-8-10-16(2)27-21(15)26/h14,16,18H,3-13H2,1-2H3,(H,23,24)/p-1.
What are the key properties of 4-[(3,16-dimethyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl)oxy]-4-oxobutanoate?
4-[(3,16-dimethyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl)oxy]-4-oxobutanoate has a molecular weight of 395.47 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,16-dimethyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl)oxy]-4-oxobutanoate is sourced from PubChem (CID 71441342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).