deca-2,4-dienal;ethanol

C12H22O2 — CID 173139337

IUPACdeca-2,4-dienal;ethanol
SMILESCCCCCC=CC=CC=O.CCO
InChIInChI=1S/C10H16O.C2H6O/c1-2-3-4-5-6-7-8-9-10-11;1-2-3/h6-10H,2-5H2,1H3;3H,2H2,1H3
InChIKeyJNGWXSZVTYBRQG-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.88
Rot. Bonds6

About deca-2,4-dienal;ethanol

deca-2,4-dienal;ethanol (PubChem CID 173139337) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is deca-2,4-dienal;ethanol.

Molecular Properties

Compound Namedeca-2,4-dienal;ethanol
PubChem CID173139337
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Namedeca-2,4-dienal;ethanol
SMILESCCCCCC=CC=CC=O.CCO
InChIInChI=1S/C10H16O.C2H6O/c1-2-3-4-5-6-7-8-9-10-11;1-2-3/h6-10H,2-5H2,1H3;3H,2H2,1H3
InChIKeyJNGWXSZVTYBRQG-UHFFFAOYSA-N
XLogP2.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-deca-2,4-dienal
CID 87792972
icosa-2,4,6-trienal
CID 54359003
(2Z,4E)-heptadeca-2,4-dienal
CID 167495571
(2E,4E)-dodeca-2,4-dienal
CID 5367530
(E)-non-2-enal
CID 160680674
(E)-non-2-enal
CID 5283335
(E)-dec-2-enal
CID 5283345
dodec-2-enal;(E)-hex-2-enal
CID 159709120
pentadeca-2,7-dienal
CID 140791013
(5E,7E)-trideca-5,7-dien-1-ol
CID 10943429
(4E)-octa-2,4-dienal
CID 175603405
(2Z,4E)-octadeca-2,4,6,15-tetraenal
CID 175749162

Frequently Asked Questions

What is the IUPAC name of deca-2,4-dienal;ethanol?
The IUPAC name of deca-2,4-dienal;ethanol (CID 173139337) is deca-2,4-dienal;ethanol.
What is the SMILES notation for deca-2,4-dienal;ethanol?
The canonical SMILES for deca-2,4-dienal;ethanol is CCCCCC=CC=CC=O.CCO.
What is the InChIKey of deca-2,4-dienal;ethanol?
The InChIKey is JNGWXSZVTYBRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O.C2H6O/c1-2-3-4-5-6-7-8-9-10-11;1-2-3/h6-10H,2-5H2,1H3;3H,2H2,1H3.
What are the key properties of deca-2,4-dienal;ethanol?
deca-2,4-dienal;ethanol has a molecular weight of 198.31 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for deca-2,4-dienal;ethanol is sourced from PubChem (CID 173139337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).