3-(2-methylprop-2-enoyloxy)propyl 2-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate

C21H26O7 — CID 118333815

IUPAC3-(2-methylprop-2-enoyloxy)propyl 2-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
SMILESC=C(C)C(=O)OCCCOC(=O)c1ccccc1OCCCOC(=O)C(=C)C
InChIInChI=1S/C21H26O7/c1-15(2)19(22)26-12-7-11-25-18-10-6-5-9-17(18)21(24)28-14-8-13-27-20(23)16(3)4/h5-6,9-10H,1,3,7-8,11-14H2,2,4H3
InChIKeyXOSSROFDVDZHBT-UHFFFAOYSA-N
MW390.43 g/mol
LogP3.24
Rot. Bonds12

About 3-(2-methylprop-2-enoyloxy)propyl 2-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate

3-(2-methylprop-2-enoyloxy)propyl 2-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate (PubChem CID 118333815) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is 3-(2-methylprop-2-enoyloxy)propyl 2-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate.

Molecular Properties

Compound Name3-(2-methylprop-2-enoyloxy)propyl 2-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
PubChem CID118333815
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Name3-(2-methylprop-2-enoyloxy)propyl 2-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
SMILESC=C(C)C(=O)OCCCOC(=O)c1ccccc1OCCCOC(=O)C(=C)C
InChIInChI=1S/C21H26O7/c1-15(2)19(22)26-12-7-11-25-18-10-6-5-9-17(18)21(24)28-14-8-13-27-20(23)16(3)4/h5-6,9-10H,1,3,7-8,11-14H2,2,4H3
InChIKeyXOSSROFDVDZHBT-UHFFFAOYSA-N
XLogP3.24
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 2-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 118333772
1-O-(3-hydroxypropyl) 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate
CID 151164300
pentyl 2-(2-methylprop-2-enoyloxy)benzoate
CID 89120577
3-[2-(2-methylprop-2-enoyloxymethyl)phenoxy]propyl 2-methylprop-2-enoate
CID 118333825
6-(2-methoxyphenoxy)hexyl 2-methylprop-2-enoate
CID 90308739
dodecyl 2-dodecoxybenzoate
CID 57240468
hexyl 2-hexoxybenzoate
CID 86163108
butyl 2-octoxybenzoate
CID 50943104
hexyl 2-butoxybenzoate
CID 70562326
butyl 2-nonoxybenzoate
CID 151830441
pentyl 2-propoxybenzoate
CID 70564677
4-[4-(2-phenylphenoxy)butoxy]butyl 2-methylprop-2-enoate
CID 139671734

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylprop-2-enoyloxy)propyl 2-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate?
The IUPAC name of 3-(2-methylprop-2-enoyloxy)propyl 2-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate (CID 118333815) is 3-(2-methylprop-2-enoyloxy)propyl 2-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate.
What is the SMILES notation for 3-(2-methylprop-2-enoyloxy)propyl 2-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate?
The canonical SMILES for 3-(2-methylprop-2-enoyloxy)propyl 2-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate is C=C(C)C(=O)OCCCOC(=O)c1ccccc1OCCCOC(=O)C(=C)C.
What is the InChIKey of 3-(2-methylprop-2-enoyloxy)propyl 2-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate?
The InChIKey is XOSSROFDVDZHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O7/c1-15(2)19(22)26-12-7-11-25-18-10-6-5-9-17(18)21(24)28-14-8-13-27-20(23)16(3)4/h5-6,9-10H,1,3,7-8,11-14H2,2,4H3.
What are the key properties of 3-(2-methylprop-2-enoyloxy)propyl 2-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate?
3-(2-methylprop-2-enoyloxy)propyl 2-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate has a molecular weight of 390.43 g/mol, XLogP of 3.24, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-2-enoyloxy)propyl 2-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate is sourced from PubChem (CID 118333815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).