[2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propyl] 2-methylprop-2-enoate

C19H32O7 — CID 58113025

IUPAC[2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propyl] 2-methylprop-2-enoate
SMILESC=CCOCC(COCC=C)(COCC(CO)CO)COC(=O)C(=C)C
InChIInChI=1S/C19H32O7/c1-5-7-23-12-19(13-24-8-6-2,15-26-18(22)16(3)4)14-25-11-17(9-20)10-21/h5-6,17,20-21H,1-3,7-15H2,4H3
InChIKeyFSMLOMPLXLESJJ-UHFFFAOYSA-N
MW372.46 g/mol
LogP1.11
Rot. Bonds17

About [2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propyl] 2-methylprop-2-enoate

[2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propyl] 2-methylprop-2-enoate (PubChem CID 58113025) has the molecular formula C19H32O7 and a molecular weight of 372.46 g/mol. Its IUPAC name is [2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propyl] 2-methylprop-2-enoate
PubChem CID58113025
Molecular FormulaC19H32O7
Molecular Weight372.46 g/mol
Exact Mass372.21
IUPAC Name[2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propyl] 2-methylprop-2-enoate
SMILESC=CCOCC(COCC=C)(COCC(CO)CO)COC(=O)C(=C)C
InChIInChI=1S/C19H32O7/c1-5-7-23-12-19(13-24-8-6-2,15-26-18(22)16(3)4)14-25-11-17(9-20)10-21/h5-6,17,20-21H,1-3,7-15H2,4H3
InChIKeyFSMLOMPLXLESJJ-UHFFFAOYSA-N
XLogP1.11
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2,3-dihydroxypropoxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate
CID 87773582
2,2-bis(hydroxymethyl)butanoic acid;2,3-dihydroxypropyl 2-methylprop-2-enoate;2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol
CID 161151376
2-(hydroxymethyl)hex-5-enyl 2-methylprop-2-enoate
CID 154601466
2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate;propane-1,2-diol
CID 87376930
[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] prop-2-enoate;[2-[[2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropoxy]methyl]-3-hydroxy-2-(hydroxymethyl)propyl] prop-2-enoate;[2-(hydroxymethyl)-2-[[2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 159277614
[2,2-bis(prop-2-enoxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 155625651
2-hydroxypropanoic acid;prop-2-enoxymethyl 2-methylprop-2-enoate
CID 118254217
[4-hydroxy-3-methyl-2,2-bis(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate
CID 22182119
4-O-[2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)-2-[[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]methyl]propyl] 1-O-methyl butanedioate
CID 59248502
methyl 2-methylidene-3-[[2-(prop-2-enoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate
CID 118359991
1-[2,2-bis(prop-2-enoxymethyl)butoxy]-3-methylbut-3-en-2-one
CID 20740943
3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propan-1-ol;hydrate
CID 141198690

Frequently Asked Questions

What is the IUPAC name of [2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propyl] 2-methylprop-2-enoate (CID 58113025) is [2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propyl] 2-methylprop-2-enoate is C=CCOCC(COCC=C)(COCC(CO)CO)COC(=O)C(=C)C.
What is the InChIKey of [2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propyl] 2-methylprop-2-enoate?
The InChIKey is FSMLOMPLXLESJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O7/c1-5-7-23-12-19(13-24-8-6-2,15-26-18(22)16(3)4)14-25-11-17(9-20)10-21/h5-6,17,20-21H,1-3,7-15H2,4H3.
What are the key properties of [2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propyl] 2-methylprop-2-enoate?
[2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propyl] 2-methylprop-2-enoate has a molecular weight of 372.46 g/mol, XLogP of 1.11, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 58113025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).