2-[2-[[5-(2-methylprop-2-enoyloxymethyl)oxolan-3-yl]methyl]prop-2-enoyloxy]ethyl 3-oxobutanoate

C19H26O8 — CID 143368684

IUPAC2-[2-[[5-(2-methylprop-2-enoyloxymethyl)oxolan-3-yl]methyl]prop-2-enoyloxy]ethyl 3-oxobutanoate
SMILESC=C(C)C(=O)OCC1CC(CC(=C)C(=O)OCCOC(=O)CC(C)=O)CO1
InChIInChI=1S/C19H26O8/c1-12(2)18(22)27-11-16-9-15(10-26-16)7-13(3)19(23)25-6-5-24-17(21)8-14(4)20/h15-16H,1,3,5-11H2,2,4H3
InChIKeyFTIHEDVMMPNTMZ-UHFFFAOYSA-N
MW382.41 g/mol
LogP1.52
Rot. Bonds11

About 2-[2-[[5-(2-methylprop-2-enoyloxymethyl)oxolan-3-yl]methyl]prop-2-enoyloxy]ethyl 3-oxobutanoate

2-[2-[[5-(2-methylprop-2-enoyloxymethyl)oxolan-3-yl]methyl]prop-2-enoyloxy]ethyl 3-oxobutanoate (PubChem CID 143368684) has the molecular formula C19H26O8 and a molecular weight of 382.41 g/mol. Its IUPAC name is 2-[2-[[5-(2-methylprop-2-enoyloxymethyl)oxolan-3-yl]methyl]prop-2-enoyloxy]ethyl 3-oxobutanoate.

Molecular Properties

Compound Name2-[2-[[5-(2-methylprop-2-enoyloxymethyl)oxolan-3-yl]methyl]prop-2-enoyloxy]ethyl 3-oxobutanoate
PubChem CID143368684
Molecular FormulaC19H26O8
Molecular Weight382.41 g/mol
Exact Mass382.16
IUPAC Name2-[2-[[5-(2-methylprop-2-enoyloxymethyl)oxolan-3-yl]methyl]prop-2-enoyloxy]ethyl 3-oxobutanoate
SMILESC=C(C)C(=O)OCC1CC(CC(=C)C(=O)OCCOC(=O)CC(C)=O)CO1
InChIInChI=1S/C19H26O8/c1-12(2)18(22)27-11-16-9-15(10-26-16)7-13(3)19(23)25-6-5-24-17(21)8-14(4)20/h15-16H,1,3,5-11H2,2,4H3
InChIKeyFTIHEDVMMPNTMZ-UHFFFAOYSA-N
XLogP1.52
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 51.52
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2S,3R,4R,5S)-4-acetyloxy-2-ethyl-3,5-dimethyloxolan-2-yl]prop-2-enoate
CID 59638528
3-O-ethyl 1-O,5-O-dimethyl 4-acetylhepta-1,6-diene-1,3,5-tricarboxylate
CID 88095571
5-O-ethyl 1-O,1-O-dimethyl 4-acetyloxyhex-5-ene-1,1,5-tricarboxylate
CID 24756380
Diethyl 2-acetyl-3-hexyl-4-methylidenepentanedioate
CID 71411265
Methyl 2-[[21-(2-methoxycarbonylprop-2-enyl)-20,22-dioxo-1,4,7,10,13,16,19-heptaoxacyclodocos-21-yl]methyl]prop-2-enoate
CID 101351844
Tripropan-2-yl hex-5-ene-1,3,5-tricarboxylate
CID 101640258

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(2-methylprop-2-enoyloxymethyl)oxolan-3-yl]methyl]prop-2-enoyloxy]ethyl 3-oxobutanoate?
The IUPAC name of 2-[2-[[5-(2-methylprop-2-enoyloxymethyl)oxolan-3-yl]methyl]prop-2-enoyloxy]ethyl 3-oxobutanoate (CID 143368684) is 2-[2-[[5-(2-methylprop-2-enoyloxymethyl)oxolan-3-yl]methyl]prop-2-enoyloxy]ethyl 3-oxobutanoate.
What is the SMILES notation for 2-[2-[[5-(2-methylprop-2-enoyloxymethyl)oxolan-3-yl]methyl]prop-2-enoyloxy]ethyl 3-oxobutanoate?
The canonical SMILES for 2-[2-[[5-(2-methylprop-2-enoyloxymethyl)oxolan-3-yl]methyl]prop-2-enoyloxy]ethyl 3-oxobutanoate is C=C(C)C(=O)OCC1CC(CC(=C)C(=O)OCCOC(=O)CC(C)=O)CO1.
What is the InChIKey of 2-[2-[[5-(2-methylprop-2-enoyloxymethyl)oxolan-3-yl]methyl]prop-2-enoyloxy]ethyl 3-oxobutanoate?
The InChIKey is FTIHEDVMMPNTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O8/c1-12(2)18(22)27-11-16-9-15(10-26-16)7-13(3)19(23)25-6-5-24-17(21)8-14(4)20/h15-16H,1,3,5-11H2,2,4H3.
What are the key properties of 2-[2-[[5-(2-methylprop-2-enoyloxymethyl)oxolan-3-yl]methyl]prop-2-enoyloxy]ethyl 3-oxobutanoate?
2-[2-[[5-(2-methylprop-2-enoyloxymethyl)oxolan-3-yl]methyl]prop-2-enoyloxy]ethyl 3-oxobutanoate has a molecular weight of 382.41 g/mol, XLogP of 1.52, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(2-methylprop-2-enoyloxymethyl)oxolan-3-yl]methyl]prop-2-enoyloxy]ethyl 3-oxobutanoate is sourced from PubChem (CID 143368684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).