(2E,4E)-3-ethylhepta-2,4,6-triene-2,5-diol

C9H14O2 — CID 142132997

IUPAC(2E,4E)-3-ethylhepta-2,4,6-triene-2,5-diol
SMILESC=C/C(O)=C\C(CC)=C(/C)O
InChIInChI=1S/C9H14O2/c1-4-8(7(3)10)6-9(11)5-2/h5-6,10-11H,2,4H2,1,3H3/b8-7+,9-6+
InChIKeyBQEQIFMWJDXKEI-KHHFIZIMSA-N
MW154.21 g/mol
LogP2.86
Rot. Bonds3

About (2E,4E)-3-ethylhepta-2,4,6-triene-2,5-diol

(2E,4E)-3-ethylhepta-2,4,6-triene-2,5-diol (PubChem CID 142132997) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (2E,4E)-3-ethylhepta-2,4,6-triene-2,5-diol.

Molecular Properties

Compound Name(2E,4E)-3-ethylhepta-2,4,6-triene-2,5-diol
PubChem CID142132997
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(2E,4E)-3-ethylhepta-2,4,6-triene-2,5-diol
SMILESC=C/C(O)=C\C(CC)=C(/C)O
InChIInChI=1S/C9H14O2/c1-4-8(7(3)10)6-9(11)5-2/h5-6,10-11H,2,4H2,1,3H3/b8-7+,9-6+
InChIKeyBQEQIFMWJDXKEI-KHHFIZIMSA-N
XLogP2.86
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

4-ethyl-5-hydroxy-2-methylhexa-2,4-dienoic acid
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CID 163624463
(3E)-3-ethyl-4-iodopenta-1,3-diene
CID 88557355
(3Z)-5-ethyl-6-methylhepta-1,3,5-triene
CID 143033929
(3E)-3-ethyl-4-methylhexa-1,3-diene;methane;propane
CID 143938090
(3Z,5Z)-3,4-diethylocta-1,3,5,7-tetraene;ethane
CID 162432866
(3Z)-hepta-1,3-dien-3-ol
CID 102117961
2-methylbuta-1,3-diene;2-methylbut-1-ene
CID 160626231
1,3-dihydroxypenta-2,4-dienylidenetungsten
CID 157079397
octa-1,3-diene-3,5-diol
CID 140987996
3-ethyl-4-prop-1-en-2-ylhepta-1,3,6-triene
CID 141197740
ethane;(3Z,5Z)-3-ethyl-4-methylhepta-1,3,5-triene
CID 142883433

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-3-ethylhepta-2,4,6-triene-2,5-diol?
The IUPAC name of (2E,4E)-3-ethylhepta-2,4,6-triene-2,5-diol (CID 142132997) is (2E,4E)-3-ethylhepta-2,4,6-triene-2,5-diol.
What is the SMILES notation for (2E,4E)-3-ethylhepta-2,4,6-triene-2,5-diol?
The canonical SMILES for (2E,4E)-3-ethylhepta-2,4,6-triene-2,5-diol is C=C/C(O)=C\C(CC)=C(/C)O.
What is the InChIKey of (2E,4E)-3-ethylhepta-2,4,6-triene-2,5-diol?
The InChIKey is BQEQIFMWJDXKEI-KHHFIZIMSA-N. The full InChI is InChI=1S/C9H14O2/c1-4-8(7(3)10)6-9(11)5-2/h5-6,10-11H,2,4H2,1,3H3/b8-7+,9-6+.
What are the key properties of (2E,4E)-3-ethylhepta-2,4,6-triene-2,5-diol?
(2E,4E)-3-ethylhepta-2,4,6-triene-2,5-diol has a molecular weight of 154.21 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-3-ethylhepta-2,4,6-triene-2,5-diol is sourced from PubChem (CID 142132997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).