[2-[4-hydroxy-3,3-bis(hydroxymethyl)butan-2-yl]oxy-1,1-di(prop-2-enoyloxy)ethyl] prop-2-enoate

C17H24O10 — CID 22377999

IUPAC[2-[4-hydroxy-3,3-bis(hydroxymethyl)butan-2-yl]oxy-1,1-di(prop-2-enoyloxy)ethyl] prop-2-enoate
SMILESC=CC(=O)OC(COC(C)C(CO)(CO)CO)(OC(=O)C=C)OC(=O)C=C
InChIInChI=1S/C17H24O10/c1-5-13(21)25-17(26-14(22)6-2,27-15(23)7-3)11-24-12(4)16(8-18,9-19)10-20/h5-7,12,18-20H,1-3,8-11H2,4H3
InChIKeyHDXIMMKPAAENDS-UHFFFAOYSA-N
MW388.37 g/mol
LogP-0.80
Rot. Bonds13

About [2-[4-hydroxy-3,3-bis(hydroxymethyl)butan-2-yl]oxy-1,1-di(prop-2-enoyloxy)ethyl] prop-2-enoate

[2-[4-hydroxy-3,3-bis(hydroxymethyl)butan-2-yl]oxy-1,1-di(prop-2-enoyloxy)ethyl] prop-2-enoate (PubChem CID 22377999) has the molecular formula C17H24O10 and a molecular weight of 388.37 g/mol. Its IUPAC name is [2-[4-hydroxy-3,3-bis(hydroxymethyl)butan-2-yl]oxy-1,1-di(prop-2-enoyloxy)ethyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[4-hydroxy-3,3-bis(hydroxymethyl)butan-2-yl]oxy-1,1-di(prop-2-enoyloxy)ethyl] prop-2-enoate
PubChem CID22377999
Molecular FormulaC17H24O10
Molecular Weight388.37 g/mol
Exact Mass388.14
IUPAC Name[2-[4-hydroxy-3,3-bis(hydroxymethyl)butan-2-yl]oxy-1,1-di(prop-2-enoyloxy)ethyl] prop-2-enoate
SMILESC=CC(=O)OC(COC(C)C(CO)(CO)CO)(OC(=O)C=C)OC(=O)C=C
InChIInChI=1S/C17H24O10/c1-5-13(21)25-17(26-14(22)6-2,27-15(23)7-3)11-24-12(4)16(8-18,9-19)10-20/h5-7,12,18-20H,1-3,8-11H2,4H3
InChIKeyHDXIMMKPAAENDS-UHFFFAOYSA-N
XLogP-0.80
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-[4-hydroxy-3,3-bis(hydroxymethyl)butan-2-yl]oxyethoxy]ethyl prop-2-enoate
CID 175045459
2,2,2-tri(prop-2-enoyloxy)ethyl prop-2-enoate
CID 19981602
2,2-bis(hydroxymethyl)-3-methylbutane-1,4-diol;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 159925069
tert-butyl prop-2-enoate;propane-1,2-diol
CID 158874239
2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;trihydroxymethyl prop-2-enoate
CID 174679846
(2-amino-3-hydroxypentan-3-yl) prop-2-enoate
CID 154432849
3,4-diethylhexan-3-yl prop-2-enoate
CID 175395988
1,1,2-tris(trimethylsilyloxy)ethyl prop-2-enoate
CID 22677159
(3-hydroxy-2-prop-2-enoyloxybutan-2-yl) prop-2-enoate
CID 174261354
[1,3-dihydroxy-2,2-bis(hydroxymethyl)-1-prop-2-enoyloxypropyl] prop-2-enoate
CID 139630906
2-methylprop-2-enoic acid;[2-phosphonooxy-1,1-di(prop-2-enoyloxy)ethyl] prop-2-enoate
CID 23084523
2,3,3-tri(prop-2-enoyloxy)butan-2-yl prop-2-enoate
CID 141152964

Frequently Asked Questions

What is the IUPAC name of [2-[4-hydroxy-3,3-bis(hydroxymethyl)butan-2-yl]oxy-1,1-di(prop-2-enoyloxy)ethyl] prop-2-enoate?
The IUPAC name of [2-[4-hydroxy-3,3-bis(hydroxymethyl)butan-2-yl]oxy-1,1-di(prop-2-enoyloxy)ethyl] prop-2-enoate (CID 22377999) is [2-[4-hydroxy-3,3-bis(hydroxymethyl)butan-2-yl]oxy-1,1-di(prop-2-enoyloxy)ethyl] prop-2-enoate.
What is the SMILES notation for [2-[4-hydroxy-3,3-bis(hydroxymethyl)butan-2-yl]oxy-1,1-di(prop-2-enoyloxy)ethyl] prop-2-enoate?
The canonical SMILES for [2-[4-hydroxy-3,3-bis(hydroxymethyl)butan-2-yl]oxy-1,1-di(prop-2-enoyloxy)ethyl] prop-2-enoate is C=CC(=O)OC(COC(C)C(CO)(CO)CO)(OC(=O)C=C)OC(=O)C=C.
What is the InChIKey of [2-[4-hydroxy-3,3-bis(hydroxymethyl)butan-2-yl]oxy-1,1-di(prop-2-enoyloxy)ethyl] prop-2-enoate?
The InChIKey is HDXIMMKPAAENDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O10/c1-5-13(21)25-17(26-14(22)6-2,27-15(23)7-3)11-24-12(4)16(8-18,9-19)10-20/h5-7,12,18-20H,1-3,8-11H2,4H3.
What are the key properties of [2-[4-hydroxy-3,3-bis(hydroxymethyl)butan-2-yl]oxy-1,1-di(prop-2-enoyloxy)ethyl] prop-2-enoate?
[2-[4-hydroxy-3,3-bis(hydroxymethyl)butan-2-yl]oxy-1,1-di(prop-2-enoyloxy)ethyl] prop-2-enoate has a molecular weight of 388.37 g/mol, XLogP of -0.80, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-hydroxy-3,3-bis(hydroxymethyl)butan-2-yl]oxy-1,1-di(prop-2-enoyloxy)ethyl] prop-2-enoate is sourced from PubChem (CID 22377999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).