prop-2-enoic acid;4,4,4-triethoxybutan-1-ol

C13H26O6 — CID 159483376

IUPACprop-2-enoic acid;4,4,4-triethoxybutan-1-ol
SMILESC=CC(=O)O.CCOC(CCCO)(OCC)OCC
InChIInChI=1S/C10H22O4.C3H4O2/c1-4-12-10(13-5-2,14-6-3)8-7-9-11;1-2-3(4)5/h11H,4-9H2,1-3H3;2H,1H2,(H,4,5)
InChIKeyLXGXWXMHAMPEOT-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.78
Rot. Bonds10

About prop-2-enoic acid;4,4,4-triethoxybutan-1-ol

prop-2-enoic acid;4,4,4-triethoxybutan-1-ol (PubChem CID 159483376) has the molecular formula C13H26O6 and a molecular weight of 278.34 g/mol. Its IUPAC name is prop-2-enoic acid;4,4,4-triethoxybutan-1-ol.

Molecular Properties

Compound Nameprop-2-enoic acid;4,4,4-triethoxybutan-1-ol
PubChem CID159483376
Molecular FormulaC13H26O6
Molecular Weight278.34 g/mol
Exact Mass278.17
IUPAC Nameprop-2-enoic acid;4,4,4-triethoxybutan-1-ol
SMILESC=CC(=O)O.CCOC(CCCO)(OCC)OCC
InChIInChI=1S/C10H22O4.C3H4O2/c1-4-12-10(13-5-2,14-6-3)8-7-9-11;1-2-3(4)5/h11H,4-9H2,1-3H3;2H,1H2,(H,4,5)
InChIKeyLXGXWXMHAMPEOT-UHFFFAOYSA-N
XLogP1.78
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4,4,4-triethoxybutan-1-ol;zirconium
CID 151616246
prop-2-enoic acid;1,1,1-triethoxypropane
CID 174826427
4-ethylhexane-1,4-diol;prop-2-enoic acid
CID 159668445
octadecan-1-ol;prop-2-enoic acid
CID 88814637
hexadecan-1-ol;bis(prop-2-enoic acid)
CID 175738657
butan-1-ol;prop-2-enoic acid
CID 18402454
4-(13,13,13-triethoxytridecylamino)butan-1-ol
CID 151260398
propan-1-ol;tetrakis(prop-2-enoic acid)
CID 158521080
ethanol;prop-2-enoic acid
CID 159350313
dodecane-1,12-diol;2-methylprop-2-enoic acid;bis(prop-2-enoic acid)
CID 158703617
calcium;ethane-1,2-diol;hydride;prop-2-enoic acid
CID 174540831
dodecakis(ethane-1,2-diol);tridecakis(prop-2-enoic acid)
CID 173073218

Frequently Asked Questions

What is the IUPAC name of prop-2-enoic acid;4,4,4-triethoxybutan-1-ol?
The IUPAC name of prop-2-enoic acid;4,4,4-triethoxybutan-1-ol (CID 159483376) is prop-2-enoic acid;4,4,4-triethoxybutan-1-ol.
What is the SMILES notation for prop-2-enoic acid;4,4,4-triethoxybutan-1-ol?
The canonical SMILES for prop-2-enoic acid;4,4,4-triethoxybutan-1-ol is C=CC(=O)O.CCOC(CCCO)(OCC)OCC.
What is the InChIKey of prop-2-enoic acid;4,4,4-triethoxybutan-1-ol?
The InChIKey is LXGXWXMHAMPEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O4.C3H4O2/c1-4-12-10(13-5-2,14-6-3)8-7-9-11;1-2-3(4)5/h11H,4-9H2,1-3H3;2H,1H2,(H,4,5).
What are the key properties of prop-2-enoic acid;4,4,4-triethoxybutan-1-ol?
prop-2-enoic acid;4,4,4-triethoxybutan-1-ol has a molecular weight of 278.34 g/mol, XLogP of 1.78, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoic acid;4,4,4-triethoxybutan-1-ol is sourced from PubChem (CID 159483376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).