(2Z,4E)-6-ethoxy-2-hydroxy-5-methylhexa-2,4-dienal

C9H14O3 — CID 90321322

IUPAC(2Z,4E)-6-ethoxy-2-hydroxy-5-methylhexa-2,4-dienal
SMILESCCOC/C(C)=C/C=C(\O)C=O
InChIInChI=1S/C9H14O3/c1-3-12-7-8(2)4-5-9(11)6-10/h4-6,11H,3,7H2,1-2H3/b8-4+,9-5-
InChIKeyKYBJONIKYSBVDS-HXGSSHHBSA-N
MW170.21 g/mol
LogP1.61
Rot. Bonds5

About (2Z,4E)-6-ethoxy-2-hydroxy-5-methylhexa-2,4-dienal

(2Z,4E)-6-ethoxy-2-hydroxy-5-methylhexa-2,4-dienal (PubChem CID 90321322) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (2Z,4E)-6-ethoxy-2-hydroxy-5-methylhexa-2,4-dienal.

Molecular Properties

Compound Name(2Z,4E)-6-ethoxy-2-hydroxy-5-methylhexa-2,4-dienal
PubChem CID90321322
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(2Z,4E)-6-ethoxy-2-hydroxy-5-methylhexa-2,4-dienal
SMILESCCOC/C(C)=C/C=C(\O)C=O
InChIInChI=1S/C9H14O3/c1-3-12-7-8(2)4-5-9(11)6-10/h4-6,11H,3,7H2,1-2H3/b8-4+,9-5-
InChIKeyKYBJONIKYSBVDS-HXGSSHHBSA-N
XLogP1.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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2-ethoxyacetic acid
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5-ethoxy-4-methylpent-3-en-2-ol
CID 104866902
carbonic acid;2-ethoxyacetic acid
CID 174869478
magnesium;1-ethoxypropan-2-one;hydride
CID 173062640
2-ethoxy-N-formyl-N-methylacetamide
CID 174934557
acetic acid;ethoxyethane;prop-1-ene
CID 87985609
dichloromethane;2-ethoxyacetic acid
CID 87359195
3-ethoxy-2-methylprop-1-en-1-one
CID 91436912
(3E,5E)-7-ethoxy-3,6-dimethylhepta-1,3,5-trien-4-amine
CID 166878944
acetyl 2-ethoxyacetate
CID 57009984
acetaldehyde;acetic acid;ethyl acetate
CID 158728597

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-6-ethoxy-2-hydroxy-5-methylhexa-2,4-dienal?
The IUPAC name of (2Z,4E)-6-ethoxy-2-hydroxy-5-methylhexa-2,4-dienal (CID 90321322) is (2Z,4E)-6-ethoxy-2-hydroxy-5-methylhexa-2,4-dienal.
What is the SMILES notation for (2Z,4E)-6-ethoxy-2-hydroxy-5-methylhexa-2,4-dienal?
The canonical SMILES for (2Z,4E)-6-ethoxy-2-hydroxy-5-methylhexa-2,4-dienal is CCOC/C(C)=C/C=C(\O)C=O.
What is the InChIKey of (2Z,4E)-6-ethoxy-2-hydroxy-5-methylhexa-2,4-dienal?
The InChIKey is KYBJONIKYSBVDS-HXGSSHHBSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-12-7-8(2)4-5-9(11)6-10/h4-6,11H,3,7H2,1-2H3/b8-4+,9-5-.
What are the key properties of (2Z,4E)-6-ethoxy-2-hydroxy-5-methylhexa-2,4-dienal?
(2Z,4E)-6-ethoxy-2-hydroxy-5-methylhexa-2,4-dienal has a molecular weight of 170.21 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-6-ethoxy-2-hydroxy-5-methylhexa-2,4-dienal is sourced from PubChem (CID 90321322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).