bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate

C18H26O8 — CID 118147382

IUPACbis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
SMILESC=C(C)C(=O)OCCCCOC(=O)C(=O)OCCCCOC(=O)C(=C)C
InChIInChI=1S/C18H26O8/c1-13(2)15(19)23-9-5-7-11-25-17(21)18(22)26-12-8-6-10-24-16(20)14(3)4/h1,3,5-12H2,2,4H3
InChIKeyNCRKQKFGKGZFKV-UHFFFAOYSA-N
MW370.40 g/mol
LogP1.87
Rot. Bonds12

About bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate

bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate (PubChem CID 118147382) has the molecular formula C18H26O8 and a molecular weight of 370.40 g/mol. Its IUPAC name is bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate.

Molecular Properties

Compound Namebis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
PubChem CID118147382
Molecular FormulaC18H26O8
Molecular Weight370.40 g/mol
Exact Mass370.16
IUPAC Namebis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
SMILESC=C(C)C(=O)OCCCCOC(=O)C(=O)OCCCCOC(=O)C(=C)C
InChIInChI=1S/C18H26O8/c1-13(2)15(19)23-9-5-7-11-25-17(21)18(22)26-12-8-6-10-24-16(20)14(3)4/h1,3,5-12H2,2,4H3
InChIKeyNCRKQKFGKGZFKV-UHFFFAOYSA-N
XLogP1.87
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 51.87
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
bis(ethane-1,2-diol);4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 88656789
4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]butoxy]butyl 2-methylprop-2-enoate
CID 101360150
4-acetyloxybutyl 2-methylprop-2-enoate
CID 21403527
10-(3-methylbuta-1,3-dien-2-yloxy)decyl 2-methylprop-2-enoate
CID 176866150
octatetracontyl 2-methylprop-2-enoate
CID 141233444
7-methoxyheptyl 2-methylprop-2-enoate
CID 58788817
CID 174985776
CID 174985776
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate
CID 90169594
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547

Frequently Asked Questions

What is the IUPAC name of bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate?
The IUPAC name of bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate (CID 118147382) is bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate.
What is the SMILES notation for bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate?
The canonical SMILES for bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate is C=C(C)C(=O)OCCCCOC(=O)C(=O)OCCCCOC(=O)C(=C)C.
What is the InChIKey of bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate?
The InChIKey is NCRKQKFGKGZFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O8/c1-13(2)15(19)23-9-5-7-11-25-17(21)18(22)26-12-8-6-10-24-16(20)14(3)4/h1,3,5-12H2,2,4H3.
What are the key properties of bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate?
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate has a molecular weight of 370.40 g/mol, XLogP of 1.87, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate is sourced from PubChem (CID 118147382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).