acetic acid;2,7-dimethylocta-2,4,6-triene-3,6-diol

C14H24O6 — CID 71330443

IUPACacetic acid;2,7-dimethylocta-2,4,6-triene-3,6-diol
SMILESCC(=O)O.CC(=O)O.CC(C)=C(O)C=CC(O)=C(C)C
InChIInChI=1S/C10H16O2.2C2H4O2/c1-7(2)9(11)5-6-10(12)8(3)4;2*1-2(3)4/h5-6,11-12H,1-4H3;2*1H3,(H,3,4)
InChIKeyXJFHZIKVCYTISH-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.43
Rot. Bonds2

About acetic acid;2,7-dimethylocta-2,4,6-triene-3,6-diol

acetic acid;2,7-dimethylocta-2,4,6-triene-3,6-diol (PubChem CID 71330443) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is acetic acid;2,7-dimethylocta-2,4,6-triene-3,6-diol.

Molecular Properties

Compound Nameacetic acid;2,7-dimethylocta-2,4,6-triene-3,6-diol
PubChem CID71330443
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Nameacetic acid;2,7-dimethylocta-2,4,6-triene-3,6-diol
SMILESCC(=O)O.CC(=O)O.CC(C)=C(O)C=CC(O)=C(C)C
InChIInChI=1S/C10H16O2.2C2H4O2/c1-7(2)9(11)5-6-10(12)8(3)4;2*1-2(3)4/h5-6,11-12H,1-4H3;2*1H3,(H,3,4)
InChIKeyXJFHZIKVCYTISH-UHFFFAOYSA-N
XLogP3.43
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 54602348
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CID 59294242
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CID 173443465

Frequently Asked Questions

What is the IUPAC name of acetic acid;2,7-dimethylocta-2,4,6-triene-3,6-diol?
The IUPAC name of acetic acid;2,7-dimethylocta-2,4,6-triene-3,6-diol (CID 71330443) is acetic acid;2,7-dimethylocta-2,4,6-triene-3,6-diol.
What is the SMILES notation for acetic acid;2,7-dimethylocta-2,4,6-triene-3,6-diol?
The canonical SMILES for acetic acid;2,7-dimethylocta-2,4,6-triene-3,6-diol is CC(=O)O.CC(=O)O.CC(C)=C(O)C=CC(O)=C(C)C.
What is the InChIKey of acetic acid;2,7-dimethylocta-2,4,6-triene-3,6-diol?
The InChIKey is XJFHZIKVCYTISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2.2C2H4O2/c1-7(2)9(11)5-6-10(12)8(3)4;2*1-2(3)4/h5-6,11-12H,1-4H3;2*1H3,(H,3,4).
What are the key properties of acetic acid;2,7-dimethylocta-2,4,6-triene-3,6-diol?
acetic acid;2,7-dimethylocta-2,4,6-triene-3,6-diol has a molecular weight of 288.34 g/mol, XLogP of 3.43, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2,7-dimethylocta-2,4,6-triene-3,6-diol is sourced from PubChem (CID 71330443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).