bis[2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] heptanedioate

C29H40O12 — CID 170682322

IUPACbis[2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] heptanedioate
SMILESC=CC(=O)OCC(C)(COC(=O)C=C)COC(=O)CCCCCC(=O)OCC(C)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C29H40O12/c1-7-22(30)36-16-28(5,17-37-23(31)8-2)20-40-26(34)14-12-11-13-15-27(35)41-21-29(6,18-38-24(32)9-3)19-39-25(33)10-4/h7-10H,1-4,11-21H2,5-6H3
InChIKeyJQZGUKWJNAPVFL-UHFFFAOYSA-N
MW580.63 g/mol
LogP2.95
Rot. Bonds22

About bis[2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] heptanedioate

bis[2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] heptanedioate (PubChem CID 170682322) has the molecular formula C29H40O12 and a molecular weight of 580.63 g/mol. Its IUPAC name is bis[2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] heptanedioate.

Molecular Properties

Compound Namebis[2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] heptanedioate
PubChem CID170682322
Molecular FormulaC29H40O12
Molecular Weight580.63 g/mol
Exact Mass580.25
IUPAC Namebis[2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] heptanedioate
SMILESC=CC(=O)OCC(C)(COC(=O)C=C)COC(=O)CCCCCC(=O)OCC(C)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C29H40O12/c1-7-22(30)36-16-28(5,17-37-23(31)8-2)20-40-26(34)14-12-11-13-15-27(35)41-21-29(6,18-38-24(32)9-3)19-39-25(33)10-4/h7-10H,1-4,11-21H2,5-6H3
InChIKeyJQZGUKWJNAPVFL-UHFFFAOYSA-N
XLogP2.95
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.63
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 bis[2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] heptanedioate 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

[2-[[2,2-bis(dodecanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methyl]-3-dodecanoyloxy-2-(dodecanoyloxymethyl)propyl] dodecanoate
CID 175768441
[2-methyl-3-pentadecanoyloxy-2-(pentadecanoyloxymethyl)propyl] pentadecanoate
CID 102240326
[2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)-3-(5-prop-2-enoyloxypentanoyloxy)propyl] 6-prop-2-enoyloxyhexanoate
CID 176640441
(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
CID 16680
bis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] dodecanedioate
CID 170682365
[2-[[hydroxy-[2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]phosphoryl]oxymethyl]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 171853521
(2-ethyl-2-methyloctyl) prop-2-enoate
CID 129132567
[3-hydroxy-2-(7-hydroxyheptanoyloxymethyl)-2-methylpropyl] 7-hydroxyheptanoate
CID 101287126
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 23-hydroxytricosanoate
CID 101287111
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 18-hydroxyoctadecanoate
CID 101287106
6-prop-2-enoyloxyhexyl octanoate
CID 54500825
[2-(bromooxymethyl)-3-dodecanoyloxy-2-methylpropyl] dodecanoate
CID 175637149

Frequently Asked Questions

What is the IUPAC name of bis[2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] heptanedioate?
The IUPAC name of bis[2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] heptanedioate (CID 170682322) is bis[2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] heptanedioate.
What is the SMILES notation for bis[2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] heptanedioate?
The canonical SMILES for bis[2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] heptanedioate is C=CC(=O)OCC(C)(COC(=O)C=C)COC(=O)CCCCCC(=O)OCC(C)(COC(=O)C=C)COC(=O)C=C.
What is the InChIKey of bis[2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] heptanedioate?
The InChIKey is JQZGUKWJNAPVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O12/c1-7-22(30)36-16-28(5,17-37-23(31)8-2)20-40-26(34)14-12-11-13-15-27(35)41-21-29(6,18-38-24(32)9-3)19-39-25(33)10-4/h7-10H,1-4,11-21H2,5-6H3.
What are the key properties of bis[2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] heptanedioate?
bis[2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] heptanedioate has a molecular weight of 580.63 g/mol, XLogP of 2.95, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] heptanedioate is sourced from PubChem (CID 170682322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).