4-methyl-2-(2-methyl-3-prop-2-enoyloxypropyl)-5-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)pentanoic acid

C20H28O8 — CID 175329312

IUPAC4-methyl-2-(2-methyl-3-prop-2-enoyloxypropyl)-5-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)pentanoic acid
SMILESC=CC(=O)OCC(C)CC(COC(=O)C=C)(CC(C)COC(=O)C=C)C(=O)O
InChIInChI=1S/C20H28O8/c1-6-16(21)26-11-14(4)9-20(19(24)25,13-28-18(23)8-3)10-15(5)12-27-17(22)7-2/h6-8,14-15H,1-3,9-13H2,4-5H3,(H,24,25)
InChIKeyOZYBUXJKLGUSAT-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.30
Rot. Bonds14

About 4-methyl-2-(2-methyl-3-prop-2-enoyloxypropyl)-5-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)pentanoic acid

4-methyl-2-(2-methyl-3-prop-2-enoyloxypropyl)-5-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)pentanoic acid (PubChem CID 175329312) has the molecular formula C20H28O8 and a molecular weight of 396.44 g/mol. Its IUPAC name is 4-methyl-2-(2-methyl-3-prop-2-enoyloxypropyl)-5-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(2-methyl-3-prop-2-enoyloxypropyl)-5-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)pentanoic acid
PubChem CID175329312
Molecular FormulaC20H28O8
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC Name4-methyl-2-(2-methyl-3-prop-2-enoyloxypropyl)-5-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)pentanoic acid
SMILESC=CC(=O)OCC(C)CC(COC(=O)C=C)(CC(C)COC(=O)C=C)C(=O)O
InChIInChI=1S/C20H28O8/c1-6-16(21)26-11-14(4)9-20(19(24)25,13-28-18(23)8-3)10-15(5)12-27-17(22)7-2/h6-8,14-15H,1-3,9-13H2,4-5H3,(H,24,25)
InChIKeyOZYBUXJKLGUSAT-UHFFFAOYSA-N
XLogP2.30
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-3-(2-methyl-3-prop-2-enoyloxypropoxy)carbonyloxypropyl] prop-2-enoate
CID 139835678
2-(2-methyl-3-prop-2-enoyloxypropyl)butanedioic acid
CID 175164546
3-hydroxy-2-(prop-2-enoyloxymethyl)butanoic acid
CID 174714719
[2-methyl-3-(3-methylpentan-3-yloxy)propyl] prop-2-enoate
CID 155200525
(2-methyl-3-methylsulfonylpropyl) prop-2-enoate
CID 146585677
2-chloropropyl prop-2-enoate;prop-2-enoic acid
CID 175785601
(8-amino-2-methyloctyl) prop-2-enoate
CID 150808477
carboxymethyl-dimethyl-(1-prop-2-enoyloxypropan-2-yl)azanium
CID 90396677
(3,3-difluoro-2,4,4-trimethyl-5-prop-2-enoyloxypentyl) prop-2-enoate
CID 134426860
2-methylidene-4-(2-methyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoic acid
CID 88572930
(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
CID 16680
2-hydroxy-3-prop-2-enoyloxypropanoic acid
CID 118523879

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-methyl-3-prop-2-enoyloxypropyl)-5-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)pentanoic acid?
The IUPAC name of 4-methyl-2-(2-methyl-3-prop-2-enoyloxypropyl)-5-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)pentanoic acid (CID 175329312) is 4-methyl-2-(2-methyl-3-prop-2-enoyloxypropyl)-5-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)pentanoic acid.
What is the SMILES notation for 4-methyl-2-(2-methyl-3-prop-2-enoyloxypropyl)-5-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)pentanoic acid?
The canonical SMILES for 4-methyl-2-(2-methyl-3-prop-2-enoyloxypropyl)-5-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)pentanoic acid is C=CC(=O)OCC(C)CC(COC(=O)C=C)(CC(C)COC(=O)C=C)C(=O)O.
What is the InChIKey of 4-methyl-2-(2-methyl-3-prop-2-enoyloxypropyl)-5-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)pentanoic acid?
The InChIKey is OZYBUXJKLGUSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O8/c1-6-16(21)26-11-14(4)9-20(19(24)25,13-28-18(23)8-3)10-15(5)12-27-17(22)7-2/h6-8,14-15H,1-3,9-13H2,4-5H3,(H,24,25).
What are the key properties of 4-methyl-2-(2-methyl-3-prop-2-enoyloxypropyl)-5-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)pentanoic acid?
4-methyl-2-(2-methyl-3-prop-2-enoyloxypropyl)-5-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)pentanoic acid has a molecular weight of 396.44 g/mol, XLogP of 2.30, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-methyl-3-prop-2-enoyloxypropyl)-5-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)pentanoic acid is sourced from PubChem (CID 175329312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).