1-O-methyl 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate

C12H18O6 — CID 19981207

IUPAC1-O-methyl 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate
SMILESC=C(C)C(=O)OCCOC(=O)CCCC(=O)OC
InChIInChI=1S/C12H18O6/c1-9(2)12(15)18-8-7-17-11(14)6-4-5-10(13)16-3/h1,4-8H2,2-3H3
InChIKeyOAZVDRNBZPFCAP-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.99
Rot. Bonds8

About 1-O-methyl 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate

1-O-methyl 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate (PubChem CID 19981207) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is 1-O-methyl 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate.

Molecular Properties

Compound Name1-O-methyl 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate
PubChem CID19981207
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name1-O-methyl 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate
SMILESC=C(C)C(=O)OCCOC(=O)CCCC(=O)OC
InChIInChI=1S/C12H18O6/c1-9(2)12(15)18-8-7-17-11(14)6-4-5-10(13)16-3/h1,4-8H2,2-3H3
InChIKeyOAZVDRNBZPFCAP-UHFFFAOYSA-N
XLogP0.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

sodium 5-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-oxopentanoate
CID 162317079
2-(2-methylprop-2-enoyloxy)ethyl docosanoate
CID 135130314
2-(2-methylprop-2-enoyloxy)ethyl 8-hydroxyoctanoate
CID 141150360
2-(2-methylprop-2-enoyloxy)ethyl 4-hydroxypent-4-enoate
CID 89274312
propyl 4-(2-methylprop-2-enoyloxy)butanoate
CID 157240660
methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 3080735
5-O-(1,1,1,2,3,3,3-heptafluoropropan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate
CID 59746087
2-(2-methylprop-2-enoyloxy)ethyl 6-(4-chlorobutanoyloxy)hexanoate
CID 102447588
2-(2-methylprop-2-enoyloxy)ethyl 4-cyanatobutanoate
CID 129107798
4-O-chloro 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 140816543
methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate
CID 131728346
2-[3-[[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate
CID 155426077

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate?
The IUPAC name of 1-O-methyl 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate (CID 19981207) is 1-O-methyl 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate.
What is the SMILES notation for 1-O-methyl 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate?
The canonical SMILES for 1-O-methyl 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate is C=C(C)C(=O)OCCOC(=O)CCCC(=O)OC.
What is the InChIKey of 1-O-methyl 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate?
The InChIKey is OAZVDRNBZPFCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-9(2)12(15)18-8-7-17-11(14)6-4-5-10(13)16-3/h1,4-8H2,2-3H3.
What are the key properties of 1-O-methyl 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate?
1-O-methyl 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate has a molecular weight of 258.27 g/mol, XLogP of 0.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate is sourced from PubChem (CID 19981207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).