methyl 3-[[4-(3-methoxycarbonylbut-3-en-2-yloxy)-4-oxobutoxy]methoxy]-2-methylidenebutanoate

C17H26O8 — CID 20770141

IUPACmethyl 3-[[4-(3-methoxycarbonylbut-3-en-2-yloxy)-4-oxobutoxy]methoxy]-2-methylidenebutanoate
SMILESC=C(C(=O)OC)C(C)OCOCCCC(=O)OC(C)C(=C)C(=O)OC
InChIInChI=1S/C17H26O8/c1-11(16(19)21-5)13(3)24-10-23-9-7-8-15(18)25-14(4)12(2)17(20)22-6/h13-14H,1-2,7-10H2,3-6H3
InChIKeySAUFTGQMKSUPJP-UHFFFAOYSA-N
MW358.39 g/mol
LogP1.54
Rot. Bonds12

About methyl 3-[[4-(3-methoxycarbonylbut-3-en-2-yloxy)-4-oxobutoxy]methoxy]-2-methylidenebutanoate

methyl 3-[[4-(3-methoxycarbonylbut-3-en-2-yloxy)-4-oxobutoxy]methoxy]-2-methylidenebutanoate (PubChem CID 20770141) has the molecular formula C17H26O8 and a molecular weight of 358.39 g/mol. Its IUPAC name is methyl 3-[[4-(3-methoxycarbonylbut-3-en-2-yloxy)-4-oxobutoxy]methoxy]-2-methylidenebutanoate.

Molecular Properties

Compound Namemethyl 3-[[4-(3-methoxycarbonylbut-3-en-2-yloxy)-4-oxobutoxy]methoxy]-2-methylidenebutanoate
PubChem CID20770141
Molecular FormulaC17H26O8
Molecular Weight358.39 g/mol
Exact Mass358.16
IUPAC Namemethyl 3-[[4-(3-methoxycarbonylbut-3-en-2-yloxy)-4-oxobutoxy]methoxy]-2-methylidenebutanoate
SMILESC=C(C(=O)OC)C(C)OCOCCCC(=O)OC(C)C(=C)C(=O)OC
InChIInChI=1S/C17H26O8/c1-11(16(19)21-5)13(3)24-10-23-9-7-8-15(18)25-14(4)12(2)17(20)22-6/h13-14H,1-2,7-10H2,3-6H3
InChIKeySAUFTGQMKSUPJP-UHFFFAOYSA-N
XLogP1.54
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.54
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(3-methoxycarbonylbut-3-en-2-yloxy)-4-oxobutoxy]methoxy]-2-methylidenebutanoate?
The IUPAC name of methyl 3-[[4-(3-methoxycarbonylbut-3-en-2-yloxy)-4-oxobutoxy]methoxy]-2-methylidenebutanoate (CID 20770141) is methyl 3-[[4-(3-methoxycarbonylbut-3-en-2-yloxy)-4-oxobutoxy]methoxy]-2-methylidenebutanoate.
What is the SMILES notation for methyl 3-[[4-(3-methoxycarbonylbut-3-en-2-yloxy)-4-oxobutoxy]methoxy]-2-methylidenebutanoate?
The canonical SMILES for methyl 3-[[4-(3-methoxycarbonylbut-3-en-2-yloxy)-4-oxobutoxy]methoxy]-2-methylidenebutanoate is C=C(C(=O)OC)C(C)OCOCCCC(=O)OC(C)C(=C)C(=O)OC.
What is the InChIKey of methyl 3-[[4-(3-methoxycarbonylbut-3-en-2-yloxy)-4-oxobutoxy]methoxy]-2-methylidenebutanoate?
The InChIKey is SAUFTGQMKSUPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O8/c1-11(16(19)21-5)13(3)24-10-23-9-7-8-15(18)25-14(4)12(2)17(20)22-6/h13-14H,1-2,7-10H2,3-6H3.
What are the key properties of methyl 3-[[4-(3-methoxycarbonylbut-3-en-2-yloxy)-4-oxobutoxy]methoxy]-2-methylidenebutanoate?
methyl 3-[[4-(3-methoxycarbonylbut-3-en-2-yloxy)-4-oxobutoxy]methoxy]-2-methylidenebutanoate has a molecular weight of 358.39 g/mol, XLogP of 1.54, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(3-methoxycarbonylbut-3-en-2-yloxy)-4-oxobutoxy]methoxy]-2-methylidenebutanoate is sourced from PubChem (CID 20770141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).