1-O-(1-hydroxyethyl) 5-O-(2-methoxyethyl) (E)-2-methyl-4-methylidenepent-2-enedioate

C12H18O6 — CID 165175582

IUPAC1-O-(1-hydroxyethyl) 5-O-(2-methoxyethyl) (E)-2-methyl-4-methylidenepent-2-enedioate
SMILESC=C(/C=C(\C)C(=O)OC(C)O)C(=O)OCCOC
InChIInChI=1S/C12H18O6/c1-8(11(14)17-6-5-16-4)7-9(2)12(15)18-10(3)13/h7,10,13H,1,5-6H2,2-4H3/b9-7+
InChIKeyBGQPBDLFWIQPHL-VQHVLOKHSA-N
MW258.27 g/mol
LogP0.56
Rot. Bonds7

About 1-O-(1-hydroxyethyl) 5-O-(2-methoxyethyl) (E)-2-methyl-4-methylidenepent-2-enedioate

1-O-(1-hydroxyethyl) 5-O-(2-methoxyethyl) (E)-2-methyl-4-methylidenepent-2-enedioate (PubChem CID 165175582) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is 1-O-(1-hydroxyethyl) 5-O-(2-methoxyethyl) (E)-2-methyl-4-methylidenepent-2-enedioate.

Molecular Properties

Compound Name1-O-(1-hydroxyethyl) 5-O-(2-methoxyethyl) (E)-2-methyl-4-methylidenepent-2-enedioate
PubChem CID165175582
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name1-O-(1-hydroxyethyl) 5-O-(2-methoxyethyl) (E)-2-methyl-4-methylidenepent-2-enedioate
SMILESC=C(/C=C(\C)C(=O)OC(C)O)C(=O)OCCOC
InChIInChI=1S/C12H18O6/c1-8(11(14)17-6-5-16-4)7-9(2)12(15)18-10(3)13/h7,10,13H,1,5-6H2,2-4H3/b9-7+
InChIKeyBGQPBDLFWIQPHL-VQHVLOKHSA-N
XLogP0.56
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

bis(2-hydroxypropyl) (E)-2-methyl-4-methylidenepent-2-enedioate
CID 178067128
bis(2-methylpropyl) (E)-2-methyl-4-methylidenepent-2-enedioate;ethene
CID 142644366
bis(hydroxymethyl) (E)-2-methyl-4-methylidenepent-2-enedioate
CID 178067121
ethyl (E,5S)-5-hydroxy-2-methyl-4-methylidenehex-2-enoate
CID 124705619
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 22918033
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate;2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 162171139
4-(3-hydroxypropoxycarbonyl)-2-methylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate
CID 88625821
1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 2-O-propan-2-yl oxalate
CID 166723292
5-butoxy-4-methyl-2-methylidene-5-oxopent-3-enoic acid
CID 54059512
bis(2-methoxyethyl) (E)-2,3-dibromobut-2-enedioate
CID 11811204
1-O-[2-(2-methoxyethoxy)ethyl] 2-O-[2-[2-(3-methylbut-3-enoyloxy)ethoxy]ethyl] oxalate
CID 146182065
dibenzyl (E)-2-methyl-4-methylidenepent-2-enedioate
CID 166766307

Frequently Asked Questions

What is the IUPAC name of 1-O-(1-hydroxyethyl) 5-O-(2-methoxyethyl) (E)-2-methyl-4-methylidenepent-2-enedioate?
The IUPAC name of 1-O-(1-hydroxyethyl) 5-O-(2-methoxyethyl) (E)-2-methyl-4-methylidenepent-2-enedioate (CID 165175582) is 1-O-(1-hydroxyethyl) 5-O-(2-methoxyethyl) (E)-2-methyl-4-methylidenepent-2-enedioate.
What is the SMILES notation for 1-O-(1-hydroxyethyl) 5-O-(2-methoxyethyl) (E)-2-methyl-4-methylidenepent-2-enedioate?
The canonical SMILES for 1-O-(1-hydroxyethyl) 5-O-(2-methoxyethyl) (E)-2-methyl-4-methylidenepent-2-enedioate is C=C(/C=C(\C)C(=O)OC(C)O)C(=O)OCCOC.
What is the InChIKey of 1-O-(1-hydroxyethyl) 5-O-(2-methoxyethyl) (E)-2-methyl-4-methylidenepent-2-enedioate?
The InChIKey is BGQPBDLFWIQPHL-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H18O6/c1-8(11(14)17-6-5-16-4)7-9(2)12(15)18-10(3)13/h7,10,13H,1,5-6H2,2-4H3/b9-7+.
What are the key properties of 1-O-(1-hydroxyethyl) 5-O-(2-methoxyethyl) (E)-2-methyl-4-methylidenepent-2-enedioate?
1-O-(1-hydroxyethyl) 5-O-(2-methoxyethyl) (E)-2-methyl-4-methylidenepent-2-enedioate has a molecular weight of 258.27 g/mol, XLogP of 0.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-hydroxyethyl) 5-O-(2-methoxyethyl) (E)-2-methyl-4-methylidenepent-2-enedioate is sourced from PubChem (CID 165175582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).