dimethyl 2,4-dimethylidene-3-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-3-(prop-2-enoyloxymethyl)pentanedioate

C28H34O13 — CID 90243979

About dimethyl 2,4-dimethylidene-3-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-3-(prop-2-enoyloxymethyl)pentanedioate

dimethyl 2,4-dimethylidene-3-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-3-(prop-2-enoyloxymethyl)pentanedioate (PubChem CID 90243979) has the molecular formula C28H34O13 and a molecular weight of 578.57 g/mol. Its IUPAC name is dimethyl 2,4-dimethylidene-3-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-3-(prop-2-enoyloxymethyl)pentanedioate.

Molecular Properties

• Compound Name: dimethyl 2,4-dimethylidene-3-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-3-(prop-2-enoyloxymethyl)pentanedioate
• PubChem CID: 90243979
• Molecular Formula: C28H34O13
• Molecular Weight: 578.57 g/mol
• Exact Mass: 578.20
• IUPAC Name: dimethyl 2,4-dimethylidene-3-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-3-(prop-2-enoyloxymethyl)pentanedioate
• SMILES: C=CC(=O)OCC(COCC(COC(=O)C=C)(C(=C)C(=O)OC)C(=C)C(=O)OC)(COC(=O)C=C)COC(=O)C=C
• InChI: InChI=1S/C28H34O13/c1-9-21(29)38-14-27(15-39-22(30)10-2,16-40-23(31)11-3)13-37-17-28(18-41-24(32)12-4,19(5)25(33)35-7)20(6)26(34)36-8/h9-12H,1-6,13-18H2,7-8H3
• InChIKey: YXFAZAYEBBPBMA-UHFFFAOYSA-N
• XLogP: 1.35
• TPSA: 167.03 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.57
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,4-dimethylidene-3-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-3-(prop-2-enoyloxymethyl)pentanedioate?

The IUPAC name of dimethyl 2,4-dimethylidene-3-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-3-(prop-2-enoyloxymethyl)pentanedioate (CID 90243979) is dimethyl 2,4-dimethylidene-3-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-3-(prop-2-enoyloxymethyl)pentanedioate.

What is the SMILES notation for dimethyl 2,4-dimethylidene-3-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-3-(prop-2-enoyloxymethyl)pentanedioate?

The canonical SMILES for dimethyl 2,4-dimethylidene-3-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-3-(prop-2-enoyloxymethyl)pentanedioate is C=CC(=O)OCC(COCC(COC(=O)C=C)(C(=C)C(=O)OC)C(=C)C(=O)OC)(COC(=O)C=C)COC(=O)C=C.

What is the InChIKey of dimethyl 2,4-dimethylidene-3-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-3-(prop-2-enoyloxymethyl)pentanedioate?

The InChIKey is YXFAZAYEBBPBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O13/c1-9-21(29)38-14-27(15-39-22(30)10-2,16-40-23(31)11-3)13-37-17-28(18-41-24(32)12-4,19(5)25(33)35-7)20(6)26(34)36-8/h9-12H,1-6,13-18H2,7-8H3.

What are the key properties of dimethyl 2,4-dimethylidene-3-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-3-(prop-2-enoyloxymethyl)pentanedioate?

dimethyl 2,4-dimethylidene-3-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-3-(prop-2-enoyloxymethyl)pentanedioate has a molecular weight of 578.57 g/mol, XLogP of 1.35, 20 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2,4-dimethylidene-3-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-3-(prop-2-enoyloxymethyl)pentanedioate is sourced from PubChem (CID 90243979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).