1-O-[3-(1-methoxypropan-2-yloxy)-3-oxopropyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate

C17H26O9 — CID 20643833

IUPAC1-O-[3-(1-methoxypropan-2-yloxy)-3-oxopropyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
SMILESC=C(C)C(=O)OCCOC(=O)CCC(=O)OCCC(=O)OC(C)COC
InChIInChI=1S/C17H26O9/c1-12(2)17(21)25-10-9-24-15(19)6-5-14(18)23-8-7-16(20)26-13(3)11-22-4/h13H,1,5-11H2,2-4H3
InChIKeyZFAKVPGTXFUKNQ-UHFFFAOYSA-N
MW374.39 g/mol
LogP0.94
Rot. Bonds13

About 1-O-[3-(1-methoxypropan-2-yloxy)-3-oxopropyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate

1-O-[3-(1-methoxypropan-2-yloxy)-3-oxopropyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate (PubChem CID 20643833) has the molecular formula C17H26O9 and a molecular weight of 374.39 g/mol. Its IUPAC name is 1-O-[3-(1-methoxypropan-2-yloxy)-3-oxopropyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate.

Molecular Properties

Compound Name1-O-[3-(1-methoxypropan-2-yloxy)-3-oxopropyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
PubChem CID20643833
Molecular FormulaC17H26O9
Molecular Weight374.39 g/mol
Exact Mass374.16
IUPAC Name1-O-[3-(1-methoxypropan-2-yloxy)-3-oxopropyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
SMILESC=C(C)C(=O)OCCOC(=O)CCC(=O)OCCC(=O)OC(C)COC
InChIInChI=1S/C17H26O9/c1-12(2)17(21)25-10-9-24-15(19)6-5-14(18)23-8-7-16(20)26-13(3)11-22-4/h13H,1,5-11H2,2-4H3
InChIKeyZFAKVPGTXFUKNQ-UHFFFAOYSA-N
XLogP0.94
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-[3-(1-methoxypropan-2-yloxy)-3-oxopropyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
The IUPAC name of 1-O-[3-(1-methoxypropan-2-yloxy)-3-oxopropyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate (CID 20643833) is 1-O-[3-(1-methoxypropan-2-yloxy)-3-oxopropyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate.
What is the SMILES notation for 1-O-[3-(1-methoxypropan-2-yloxy)-3-oxopropyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
The canonical SMILES for 1-O-[3-(1-methoxypropan-2-yloxy)-3-oxopropyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate is C=C(C)C(=O)OCCOC(=O)CCC(=O)OCCC(=O)OC(C)COC.
What is the InChIKey of 1-O-[3-(1-methoxypropan-2-yloxy)-3-oxopropyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
The InChIKey is ZFAKVPGTXFUKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O9/c1-12(2)17(21)25-10-9-24-15(19)6-5-14(18)23-8-7-16(20)26-13(3)11-22-4/h13H,1,5-11H2,2-4H3.
What are the key properties of 1-O-[3-(1-methoxypropan-2-yloxy)-3-oxopropyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
1-O-[3-(1-methoxypropan-2-yloxy)-3-oxopropyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate has a molecular weight of 374.39 g/mol, XLogP of 0.94, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-(1-methoxypropan-2-yloxy)-3-oxopropyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate is sourced from PubChem (CID 20643833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).