4-ethylhexane-1,4-diol;prop-2-enoic acid

C11H22O4 — CID 159668445

IUPAC4-ethylhexane-1,4-diol;prop-2-enoic acid
SMILESC=CC(=O)O.CCC(O)(CC)CCCO
InChIInChI=1S/C8H18O2.C3H4O2/c1-3-8(10,4-2)6-5-7-9;1-2-3(4)5/h9-10H,3-7H2,1-2H3;2H,1H2,(H,4,5)
InChIKeyMTSDGOPQOOXDAW-UHFFFAOYSA-N
MW218.29 g/mol
LogP1.57
Rot. Bonds6

About 4-ethylhexane-1,4-diol;prop-2-enoic acid

4-ethylhexane-1,4-diol;prop-2-enoic acid (PubChem CID 159668445) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is 4-ethylhexane-1,4-diol;prop-2-enoic acid.

Molecular Properties

Compound Name4-ethylhexane-1,4-diol;prop-2-enoic acid
PubChem CID159668445
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Name4-ethylhexane-1,4-diol;prop-2-enoic acid
SMILESC=CC(=O)O.CCC(O)(CC)CCCO
InChIInChI=1S/C8H18O2.C3H4O2/c1-3-8(10,4-2)6-5-7-9;1-2-3(4)5/h9-10H,3-7H2,1-2H3;2H,1H2,(H,4,5)
InChIKeyMTSDGOPQOOXDAW-UHFFFAOYSA-N
XLogP1.57
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
prop-2-enoic acid;4,4,4-triethoxybutan-1-ol
CID 159483376
bis(propane-1,1,1-triol);tris(prop-2-enoic acid)
CID 160840760
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
2,2-dimethylbutane;tris(prop-2-enoic acid)
CID 86744534
calcium;ethane-1,2-diol;hydride;prop-2-enoic acid
CID 174540831
5-ethylnonane-1,5-diol
CID 87121663
dodecakis(ethane-1,2-diol);tridecakis(prop-2-enoic acid)
CID 173073218

Frequently Asked Questions

What is the IUPAC name of 4-ethylhexane-1,4-diol;prop-2-enoic acid?
The IUPAC name of 4-ethylhexane-1,4-diol;prop-2-enoic acid (CID 159668445) is 4-ethylhexane-1,4-diol;prop-2-enoic acid.
What is the SMILES notation for 4-ethylhexane-1,4-diol;prop-2-enoic acid?
The canonical SMILES for 4-ethylhexane-1,4-diol;prop-2-enoic acid is C=CC(=O)O.CCC(O)(CC)CCCO.
What is the InChIKey of 4-ethylhexane-1,4-diol;prop-2-enoic acid?
The InChIKey is MTSDGOPQOOXDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2.C3H4O2/c1-3-8(10,4-2)6-5-7-9;1-2-3(4)5/h9-10H,3-7H2,1-2H3;2H,1H2,(H,4,5).
What are the key properties of 4-ethylhexane-1,4-diol;prop-2-enoic acid?
4-ethylhexane-1,4-diol;prop-2-enoic acid has a molecular weight of 218.29 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylhexane-1,4-diol;prop-2-enoic acid is sourced from PubChem (CID 159668445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).