acetic acid;2-(1,4-dihydroxycyclohexa-2,5-dien-1-yl)-2-ethylbutanoic acid

C14H22O6 — CID 66886786

IUPACacetic acid;2-(1,4-dihydroxycyclohexa-2,5-dien-1-yl)-2-ethylbutanoic acid
SMILESCC(=O)O.CCC(CC)(C(=O)O)C1(O)C=CC(O)C=C1
InChIInChI=1S/C12H18O4.C2H4O2/c1-3-11(4-2,10(14)15)12(16)7-5-9(13)6-8-12;1-2(3)4/h5-9,13,16H,3-4H2,1-2H3,(H,14,15);1H3,(H,3,4)
InChIKeyZMGFEPZELUMIGI-UHFFFAOYSA-N
MW286.32 g/mol
LogP1.19
Rot. Bonds4

About acetic acid;2-(1,4-dihydroxycyclohexa-2,5-dien-1-yl)-2-ethylbutanoic acid

acetic acid;2-(1,4-dihydroxycyclohexa-2,5-dien-1-yl)-2-ethylbutanoic acid (PubChem CID 66886786) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is acetic acid;2-(1,4-dihydroxycyclohexa-2,5-dien-1-yl)-2-ethylbutanoic acid.

Molecular Properties

Compound Nameacetic acid;2-(1,4-dihydroxycyclohexa-2,5-dien-1-yl)-2-ethylbutanoic acid
PubChem CID66886786
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Nameacetic acid;2-(1,4-dihydroxycyclohexa-2,5-dien-1-yl)-2-ethylbutanoic acid
SMILESCC(=O)O.CCC(CC)(C(=O)O)C1(O)C=CC(O)C=C1
InChIInChI=1S/C12H18O4.C2H4O2/c1-3-11(4-2,10(14)15)12(16)7-5-9(13)6-8-12;1-2(3)4/h5-9,13,16H,3-4H2,1-2H3,(H,14,15);1H3,(H,3,4)
InChIKeyZMGFEPZELUMIGI-UHFFFAOYSA-N
XLogP1.19
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2-(1,4-dihydroxycyclohexa-2,5-dien-1-yl)-2-ethylbutanoic acid?
The IUPAC name of acetic acid;2-(1,4-dihydroxycyclohexa-2,5-dien-1-yl)-2-ethylbutanoic acid (CID 66886786) is acetic acid;2-(1,4-dihydroxycyclohexa-2,5-dien-1-yl)-2-ethylbutanoic acid.
What is the SMILES notation for acetic acid;2-(1,4-dihydroxycyclohexa-2,5-dien-1-yl)-2-ethylbutanoic acid?
The canonical SMILES for acetic acid;2-(1,4-dihydroxycyclohexa-2,5-dien-1-yl)-2-ethylbutanoic acid is CC(=O)O.CCC(CC)(C(=O)O)C1(O)C=CC(O)C=C1.
What is the InChIKey of acetic acid;2-(1,4-dihydroxycyclohexa-2,5-dien-1-yl)-2-ethylbutanoic acid?
The InChIKey is ZMGFEPZELUMIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4.C2H4O2/c1-3-11(4-2,10(14)15)12(16)7-5-9(13)6-8-12;1-2(3)4/h5-9,13,16H,3-4H2,1-2H3,(H,14,15);1H3,(H,3,4).
What are the key properties of acetic acid;2-(1,4-dihydroxycyclohexa-2,5-dien-1-yl)-2-ethylbutanoic acid?
acetic acid;2-(1,4-dihydroxycyclohexa-2,5-dien-1-yl)-2-ethylbutanoic acid has a molecular weight of 286.32 g/mol, XLogP of 1.19, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-(1,4-dihydroxycyclohexa-2,5-dien-1-yl)-2-ethylbutanoic acid is sourced from PubChem (CID 66886786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).