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

C13H24O7 — CID 175045459

IUPAC2-[1-[4-hydroxy-3,3-bis(hydroxymethyl)butan-2-yl]oxyethoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOC(C)OC(C)C(CO)(CO)CO
InChIInChI=1S/C13H24O7/c1-4-12(17)19-6-5-18-11(3)20-10(2)13(7-14,8-15)9-16/h4,10-11,14-16H,1,5-9H2,2-3H3
InChIKeyBUCMVNPICJZTBF-UHFFFAOYSA-N
MW292.33 g/mol
LogP-0.55
Rot. Bonds11

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

2-[1-[4-hydroxy-3,3-bis(hydroxymethyl)butan-2-yl]oxyethoxy]ethyl prop-2-enoate (PubChem CID 175045459) has the molecular formula C13H24O7 and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-[1-[4-hydroxy-3,3-bis(hydroxymethyl)butan-2-yl]oxyethoxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[1-[4-hydroxy-3,3-bis(hydroxymethyl)butan-2-yl]oxyethoxy]ethyl prop-2-enoate
PubChem CID175045459
Molecular FormulaC13H24O7
Molecular Weight292.33 g/mol
Exact Mass292.15
IUPAC Name2-[1-[4-hydroxy-3,3-bis(hydroxymethyl)butan-2-yl]oxyethoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOC(C)OC(C)C(CO)(CO)CO
InChIInChI=1S/C13H24O7/c1-4-12(17)19-6-5-18-11(3)20-10(2)13(7-14,8-15)9-16/h4,10-11,14-16H,1,5-9H2,2-3H3
InChIKeyBUCMVNPICJZTBF-UHFFFAOYSA-N
XLogP-0.55
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[5-[1-(2-prop-2-enoyloxyethoxy)ethoxy]pentoxy]ethoxy]ethyl prop-2-enoate
CID 140791658
[2-[4-hydroxy-3,3-bis(hydroxymethyl)butan-2-yl]oxy-1,1-di(prop-2-enoyloxy)ethyl] prop-2-enoate
CID 22377999
4-[1-(4-prop-2-enoyloxybutoxy)ethoxy]butyl prop-2-enoate
CID 164930004
2-methylidene-4-[1-(2-prop-2-enoyloxyethoxy)ethoxy]butanoic acid
CID 175196518
2-(1-hydroxy-4-methylpentan-2-yl)oxyethyl prop-2-enoate
CID 167180507
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
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
2-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]ethyl prop-2-enoate
CID 135130322
2-[2-[1-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 58434140
2-prop-2-enoyloxyethyl 2-bromopropanoate
CID 10131189
2-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]peroxyethyl prop-2-enoate
CID 91411102
bis(prop-1-ene);2-[2-(2-prop-2-enoyloxyethoxy)propoxy]ethyl prop-2-enoate
CID 118062251

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-hydroxy-3,3-bis(hydroxymethyl)butan-2-yl]oxyethoxy]ethyl prop-2-enoate?
The IUPAC name of 2-[1-[4-hydroxy-3,3-bis(hydroxymethyl)butan-2-yl]oxyethoxy]ethyl prop-2-enoate (CID 175045459) is 2-[1-[4-hydroxy-3,3-bis(hydroxymethyl)butan-2-yl]oxyethoxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[1-[4-hydroxy-3,3-bis(hydroxymethyl)butan-2-yl]oxyethoxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[1-[4-hydroxy-3,3-bis(hydroxymethyl)butan-2-yl]oxyethoxy]ethyl prop-2-enoate is C=CC(=O)OCCOC(C)OC(C)C(CO)(CO)CO.
What is the InChIKey of 2-[1-[4-hydroxy-3,3-bis(hydroxymethyl)butan-2-yl]oxyethoxy]ethyl prop-2-enoate?
The InChIKey is BUCMVNPICJZTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O7/c1-4-12(17)19-6-5-18-11(3)20-10(2)13(7-14,8-15)9-16/h4,10-11,14-16H,1,5-9H2,2-3H3.
What are the key properties of 2-[1-[4-hydroxy-3,3-bis(hydroxymethyl)butan-2-yl]oxyethoxy]ethyl prop-2-enoate?
2-[1-[4-hydroxy-3,3-bis(hydroxymethyl)butan-2-yl]oxyethoxy]ethyl prop-2-enoate has a molecular weight of 292.33 g/mol, XLogP of -0.55, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-hydroxy-3,3-bis(hydroxymethyl)butan-2-yl]oxyethoxy]ethyl prop-2-enoate is sourced from PubChem (CID 175045459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).