1-O-[4-(2-methylprop-2-enoyloxy)butyl] 4-O-propan-2-yl butanedioate

C15H24O6 — CID 59532922

IUPAC1-O-[4-(2-methylprop-2-enoyloxy)butyl] 4-O-propan-2-yl butanedioate
SMILESC=C(C)C(=O)OCCCCOC(=O)CCC(=O)OC(C)C
InChIInChI=1S/C15H24O6/c1-11(2)15(18)20-10-6-5-9-19-13(16)7-8-14(17)21-12(3)4/h12H,1,5-10H2,2-4H3
InChIKeyALIYRJVWWGNUBK-UHFFFAOYSA-N
MW300.35 g/mol
LogP2.16
Rot. Bonds10

About 1-O-[4-(2-methylprop-2-enoyloxy)butyl] 4-O-propan-2-yl butanedioate

1-O-[4-(2-methylprop-2-enoyloxy)butyl] 4-O-propan-2-yl butanedioate (PubChem CID 59532922) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is 1-O-[4-(2-methylprop-2-enoyloxy)butyl] 4-O-propan-2-yl butanedioate.

Molecular Properties

Compound Name1-O-[4-(2-methylprop-2-enoyloxy)butyl] 4-O-propan-2-yl butanedioate
PubChem CID59532922
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Name1-O-[4-(2-methylprop-2-enoyloxy)butyl] 4-O-propan-2-yl butanedioate
SMILESC=C(C)C(=O)OCCCCOC(=O)CCC(=O)OC(C)C
InChIInChI=1S/C15H24O6/c1-11(2)15(18)20-10-6-5-9-19-13(16)7-8-14(17)21-12(3)4/h12H,1,5-10H2,2-4H3
InChIKeyALIYRJVWWGNUBK-UHFFFAOYSA-N
XLogP2.16
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.16
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'}

Analyze 1-O-[4-(2-methylprop-2-enoyloxy)butyl] 4-O-propan-2-yl butanedioate with MolForge

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Related Compounds

propan-2-yl 7-(2-methylprop-2-enoyloxy)heptanoate
CID 58298977
3-methylbutyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 134453301
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
9-propan-2-yloxynonyl 2-methylprop-2-enoate
CID 58451766
2-(2-methylprop-2-enoyloxy)ethyl 4-hydroxypent-4-enoate
CID 89274312
6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid
CID 155658741
1-O-[8-[(2-methylpropan-2-yl)oxy]octyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 166506025
propyl 4-(2-methylprop-2-enoyloxy)butanoate
CID 157240660
butyl 2-methylprop-2-enoate;propan-2-yl 2-methylprop-2-enoate
CID 20503506
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
3-propan-2-yloxypropyl 2-methylprop-2-enoate
CID 23399612
1-O-heptadecyl 5-O-propan-2-yl pentanedioate
CID 91705493

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-(2-methylprop-2-enoyloxy)butyl] 4-O-propan-2-yl butanedioate?
The IUPAC name of 1-O-[4-(2-methylprop-2-enoyloxy)butyl] 4-O-propan-2-yl butanedioate (CID 59532922) is 1-O-[4-(2-methylprop-2-enoyloxy)butyl] 4-O-propan-2-yl butanedioate.
What is the SMILES notation for 1-O-[4-(2-methylprop-2-enoyloxy)butyl] 4-O-propan-2-yl butanedioate?
The canonical SMILES for 1-O-[4-(2-methylprop-2-enoyloxy)butyl] 4-O-propan-2-yl butanedioate is C=C(C)C(=O)OCCCCOC(=O)CCC(=O)OC(C)C.
What is the InChIKey of 1-O-[4-(2-methylprop-2-enoyloxy)butyl] 4-O-propan-2-yl butanedioate?
The InChIKey is ALIYRJVWWGNUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O6/c1-11(2)15(18)20-10-6-5-9-19-13(16)7-8-14(17)21-12(3)4/h12H,1,5-10H2,2-4H3.
What are the key properties of 1-O-[4-(2-methylprop-2-enoyloxy)butyl] 4-O-propan-2-yl butanedioate?
1-O-[4-(2-methylprop-2-enoyloxy)butyl] 4-O-propan-2-yl butanedioate has a molecular weight of 300.35 g/mol, XLogP of 2.16, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-(2-methylprop-2-enoyloxy)butyl] 4-O-propan-2-yl butanedioate is sourced from PubChem (CID 59532922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).