(2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoic acid

C10H16O4 — CID 102356826

IUPAC(2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoic acid
SMILESCC(/C=C/C(=O)O)=C\[C@@H](CO)CCO
InChIInChI=1S/C10H16O4/c1-8(2-3-10(13)14)6-9(7-12)4-5-11/h2-3,6,9,11-12H,4-5,7H2,1H3,(H,13,14)/b3-2+,8-6+/t9-/m0/s1
InChIKeyWPRIUGXOEVLOOP-MUIJACBYSA-N
MW200.23 g/mol
LogP0.56
Rot. Bonds6

About (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoic acid

(2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoic acid (PubChem CID 102356826) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoic acid
PubChem CID102356826
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoic acid
SMILESCC(/C=C/C(=O)O)=C\[C@@H](CO)CCO
InChIInChI=1S/C10H16O4/c1-8(2-3-10(13)14)6-9(7-12)4-5-11/h2-3,6,9,11-12H,4-5,7H2,1H3,(H,13,14)/b3-2+,8-6+/t9-/m0/s1
InChIKeyWPRIUGXOEVLOOP-MUIJACBYSA-N
XLogP0.56
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoic acid with MolForge

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Related Compounds

tris(but-2-enedioic acid);ethane-1,2-diol
CID 158068742
tetrakis((Z)-but-2-enedioic acid);ethane-1,2-diol
CID 175057251
but-2-enedioic acid;propane-1,2-diol
CID 71366935
bis(but-2-enedioic acid);2-methylpropane-1,3-diol
CID 173234251
(2E,4E)-4-methylhexa-2,4-dienoic acid
CID 11126261
(E)-4-(4-hydroxybutan-2-ylamino)-4-oxobut-2-enoic acid
CID 83176411
(Z)-but-2-enedioic acid;nickel
CID 24883656
pentakis((2S,3R)-butane-1,2,3,4-tetrol);bis((Z)-but-2-enedioic acid)
CID 157481940
acetic acid;formic acid;3-methylpentane-1,5-diol
CID 87753829
[(2S,3R)-2-[(E,2R,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxooxan-3-yl] (2E,6R)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate
CID 162985100
[2-(4,6-dimethyloct-6-en-2-yl)-6-oxooxan-3-yl] 8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate
CID 75696809
(E)-but-2-enedioic acid;decane-1,10-diol
CID 175360158

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoic acid?
The IUPAC name of (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoic acid (CID 102356826) is (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoic acid?
The canonical SMILES for (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoic acid is CC(/C=C/C(=O)O)=C\[C@@H](CO)CCO.
What is the InChIKey of (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoic acid?
The InChIKey is WPRIUGXOEVLOOP-MUIJACBYSA-N. The full InChI is InChI=1S/C10H16O4/c1-8(2-3-10(13)14)6-9(7-12)4-5-11/h2-3,6,9,11-12H,4-5,7H2,1H3,(H,13,14)/b3-2+,8-6+/t9-/m0/s1.
What are the key properties of (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoic acid?
(2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoic acid has a molecular weight of 200.23 g/mol, XLogP of 0.56, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoic acid is sourced from PubChem (CID 102356826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).