4-ethyl-3-hydroxy-6-(hydroxymethyl)-2-methylideneoctanoic acid;prop-2-enoic acid

C15H26O6 — CID 87901123

IUPAC4-ethyl-3-hydroxy-6-(hydroxymethyl)-2-methylideneoctanoic acid;prop-2-enoic acid
SMILESC=C(C(=O)O)C(O)C(CC)CC(CC)CO.C=CC(=O)O
InChIInChI=1S/C12H22O4.C3H4O2/c1-4-9(7-13)6-10(5-2)11(14)8(3)12(15)16;1-2-3(4)5/h9-11,13-14H,3-7H2,1-2H3,(H,15,16);2H,1H2,(H,4,5)
InChIKeyOSJVSLZDYDSPTM-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.68
Rot. Bonds9

About 4-ethyl-3-hydroxy-6-(hydroxymethyl)-2-methylideneoctanoic acid;prop-2-enoic acid

4-ethyl-3-hydroxy-6-(hydroxymethyl)-2-methylideneoctanoic acid;prop-2-enoic acid (PubChem CID 87901123) has the molecular formula C15H26O6 and a molecular weight of 302.37 g/mol. Its IUPAC name is 4-ethyl-3-hydroxy-6-(hydroxymethyl)-2-methylideneoctanoic acid;prop-2-enoic acid.

Molecular Properties

Compound Name4-ethyl-3-hydroxy-6-(hydroxymethyl)-2-methylideneoctanoic acid;prop-2-enoic acid
PubChem CID87901123
Molecular FormulaC15H26O6
Molecular Weight302.37 g/mol
Exact Mass302.17
IUPAC Name4-ethyl-3-hydroxy-6-(hydroxymethyl)-2-methylideneoctanoic acid;prop-2-enoic acid
SMILESC=C(C(=O)O)C(O)C(CC)CC(CC)CO.C=CC(=O)O
InChIInChI=1S/C12H22O4.C3H4O2/c1-4-9(7-13)6-10(5-2)11(14)8(3)12(15)16;1-2-3(4)5/h9-11,13-14H,3-7H2,1-2H3,(H,15,16);2H,1H2,(H,4,5)
InChIKeyOSJVSLZDYDSPTM-UHFFFAOYSA-N
XLogP1.68
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethylpropane-1,3-diol;bis(prop-2-enoic acid)
CID 87649456
2-ethylpropane-1,3-diol;tris(2-methylprop-2-enoic acid)
CID 23373856
ethanol;prop-2-enoic acid
CID 159350313
(2S,3R)-butane-1,2,3,4-tetrol;hexakis(prop-2-enoic acid)
CID 173101486
tris(propan-2-ol);prop-2-enoic acid;titanium
CID 19993431
3-hydroxy-2-methylidenepentanoic acid
CID 15082519
2,4-bis(hydroxymethyl)hexanoic acid
CID 123629502
hexane-1,1-diol;2-(hydroxymethyl)pentane-1,5-diol;tris(2-methylprop-2-enoic acid);bis(prop-2-enoic acid)
CID 174931993
3,7-dihydroxy-2-methylideneheptanoic acid;prop-2-enoic acid
CID 87290223
acetic acid;2-ethylpropane-1,3-diol
CID 22936080
propan-1-ol;tetrakis(prop-2-enoic acid)
CID 158521080
propane-1,2,3-triol;bis(prop-2-enoic acid);2-propoxyprop-2-enoic acid
CID 173025781

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-hydroxy-6-(hydroxymethyl)-2-methylideneoctanoic acid;prop-2-enoic acid?
The IUPAC name of 4-ethyl-3-hydroxy-6-(hydroxymethyl)-2-methylideneoctanoic acid;prop-2-enoic acid (CID 87901123) is 4-ethyl-3-hydroxy-6-(hydroxymethyl)-2-methylideneoctanoic acid;prop-2-enoic acid.
What is the SMILES notation for 4-ethyl-3-hydroxy-6-(hydroxymethyl)-2-methylideneoctanoic acid;prop-2-enoic acid?
The canonical SMILES for 4-ethyl-3-hydroxy-6-(hydroxymethyl)-2-methylideneoctanoic acid;prop-2-enoic acid is C=C(C(=O)O)C(O)C(CC)CC(CC)CO.C=CC(=O)O.
What is the InChIKey of 4-ethyl-3-hydroxy-6-(hydroxymethyl)-2-methylideneoctanoic acid;prop-2-enoic acid?
The InChIKey is OSJVSLZDYDSPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4.C3H4O2/c1-4-9(7-13)6-10(5-2)11(14)8(3)12(15)16;1-2-3(4)5/h9-11,13-14H,3-7H2,1-2H3,(H,15,16);2H,1H2,(H,4,5).
What are the key properties of 4-ethyl-3-hydroxy-6-(hydroxymethyl)-2-methylideneoctanoic acid;prop-2-enoic acid?
4-ethyl-3-hydroxy-6-(hydroxymethyl)-2-methylideneoctanoic acid;prop-2-enoic acid has a molecular weight of 302.37 g/mol, XLogP of 1.68, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-hydroxy-6-(hydroxymethyl)-2-methylideneoctanoic acid;prop-2-enoic acid is sourced from PubChem (CID 87901123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).