[6-[1-(methoxymethoxy)-1-oxopropan-2-yl]oxy-6-oxohexyl] 2-methylidene-4-oxopentanoate

C17H26O8 — CID 59648745

IUPAC[6-[1-(methoxymethoxy)-1-oxopropan-2-yl]oxy-6-oxohexyl] 2-methylidene-4-oxopentanoate
SMILESC=C(CC(C)=O)C(=O)OCCCCCC(=O)OC(C)C(=O)OCOC
InChIInChI=1S/C17H26O8/c1-12(10-13(2)18)16(20)23-9-7-5-6-8-15(19)25-14(3)17(21)24-11-22-4/h14H,1,5-11H2,2-4H3
InChIKeyOYLVNCGITYZCNC-UHFFFAOYSA-N
MW358.39 g/mol
LogP1.70
Rot. Bonds13

About [6-[1-(methoxymethoxy)-1-oxopropan-2-yl]oxy-6-oxohexyl] 2-methylidene-4-oxopentanoate

[6-[1-(methoxymethoxy)-1-oxopropan-2-yl]oxy-6-oxohexyl] 2-methylidene-4-oxopentanoate (PubChem CID 59648745) has the molecular formula C17H26O8 and a molecular weight of 358.39 g/mol. Its IUPAC name is [6-[1-(methoxymethoxy)-1-oxopropan-2-yl]oxy-6-oxohexyl] 2-methylidene-4-oxopentanoate.

Molecular Properties

Compound Name[6-[1-(methoxymethoxy)-1-oxopropan-2-yl]oxy-6-oxohexyl] 2-methylidene-4-oxopentanoate
PubChem CID59648745
Molecular FormulaC17H26O8
Molecular Weight358.39 g/mol
Exact Mass358.16
IUPAC Name[6-[1-(methoxymethoxy)-1-oxopropan-2-yl]oxy-6-oxohexyl] 2-methylidene-4-oxopentanoate
SMILESC=C(CC(C)=O)C(=O)OCCCCCC(=O)OC(C)C(=O)OCOC
InChIInChI=1S/C17H26O8/c1-12(10-13(2)18)16(20)23-9-7-5-6-8-15(19)25-14(3)17(21)24-11-22-4/h14H,1,5-11H2,2-4H3
InChIKeyOYLVNCGITYZCNC-UHFFFAOYSA-N
XLogP1.70
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 161451458
CID 161451458
CID 158777032
CID 158777032
propan-2-yl 7-(2-methylprop-2-enoyloxy)heptanoate
CID 58298977
(1-butoxy-1-oxopropan-2-yl) tetradecanoate
CID 91553783
bis(7-methyloctyl) 2-methylidenebutanedioate
CID 89414973
1-O-(1-methoxypropan-2-yl) 4-O-octyl 2-methylidenebutanedioate
CID 155255429
bis(3-oxobutan-2-yl) decanedioate
CID 91738909
1-O-[4-(2-methylprop-2-enoyloxy)butyl] 4-O-propan-2-yl butanedioate
CID 59532922
propan-2-yl 6-[[4-(methoxymethyl)dithiolan-4-yl]methoxycarbonyloxy]hexanoate
CID 130184556
3-methylbutyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 134453301
bis[1-(2-hexoxyethoxy)-1-oxopropan-2-yl] 2-methylidenebutanedioate
CID 141044769
dioctacosyl 2-methylidenebutanedioate
CID 175314352

Frequently Asked Questions

What is the IUPAC name of [6-[1-(methoxymethoxy)-1-oxopropan-2-yl]oxy-6-oxohexyl] 2-methylidene-4-oxopentanoate?
The IUPAC name of [6-[1-(methoxymethoxy)-1-oxopropan-2-yl]oxy-6-oxohexyl] 2-methylidene-4-oxopentanoate (CID 59648745) is [6-[1-(methoxymethoxy)-1-oxopropan-2-yl]oxy-6-oxohexyl] 2-methylidene-4-oxopentanoate.
What is the SMILES notation for [6-[1-(methoxymethoxy)-1-oxopropan-2-yl]oxy-6-oxohexyl] 2-methylidene-4-oxopentanoate?
The canonical SMILES for [6-[1-(methoxymethoxy)-1-oxopropan-2-yl]oxy-6-oxohexyl] 2-methylidene-4-oxopentanoate is C=C(CC(C)=O)C(=O)OCCCCCC(=O)OC(C)C(=O)OCOC.
What is the InChIKey of [6-[1-(methoxymethoxy)-1-oxopropan-2-yl]oxy-6-oxohexyl] 2-methylidene-4-oxopentanoate?
The InChIKey is OYLVNCGITYZCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O8/c1-12(10-13(2)18)16(20)23-9-7-5-6-8-15(19)25-14(3)17(21)24-11-22-4/h14H,1,5-11H2,2-4H3.
What are the key properties of [6-[1-(methoxymethoxy)-1-oxopropan-2-yl]oxy-6-oxohexyl] 2-methylidene-4-oxopentanoate?
[6-[1-(methoxymethoxy)-1-oxopropan-2-yl]oxy-6-oxohexyl] 2-methylidene-4-oxopentanoate has a molecular weight of 358.39 g/mol, XLogP of 1.70, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1-(methoxymethoxy)-1-oxopropan-2-yl]oxy-6-oxohexyl] 2-methylidene-4-oxopentanoate is sourced from PubChem (CID 59648745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).