(6Z)-2-ethyl-3-hydroxy-4-methylnona-6,8-dienal

C12H20O2 — CID 59762600

IUPAC(6Z)-2-ethyl-3-hydroxy-4-methylnona-6,8-dienal
SMILESC=C/C=C\CC(C)C(O)C(C=O)CC
InChIInChI=1S/C12H20O2/c1-4-6-7-8-10(3)12(14)11(5-2)9-13/h4,6-7,9-12,14H,1,5,8H2,2-3H3/b7-6-
InChIKeyLERBGHYXGBQFKR-SREVYHEPSA-N
MW196.29 g/mol
LogP2.34
Rot. Bonds7

About (6Z)-2-ethyl-3-hydroxy-4-methylnona-6,8-dienal

(6Z)-2-ethyl-3-hydroxy-4-methylnona-6,8-dienal (PubChem CID 59762600) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (6Z)-2-ethyl-3-hydroxy-4-methylnona-6,8-dienal.

Molecular Properties

Compound Name(6Z)-2-ethyl-3-hydroxy-4-methylnona-6,8-dienal
PubChem CID59762600
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(6Z)-2-ethyl-3-hydroxy-4-methylnona-6,8-dienal
SMILESC=C/C=C\CC(C)C(O)C(C=O)CC
InChIInChI=1S/C12H20O2/c1-4-6-7-8-10(3)12(14)11(5-2)9-13/h4,6-7,9-12,14H,1,5,8H2,2-3H3/b7-6-
InChIKeyLERBGHYXGBQFKR-SREVYHEPSA-N
XLogP2.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6Z)-2-ethyl-3-hydroxy-4-methylnona-6,8-dienal?
The IUPAC name of (6Z)-2-ethyl-3-hydroxy-4-methylnona-6,8-dienal (CID 59762600) is (6Z)-2-ethyl-3-hydroxy-4-methylnona-6,8-dienal.
What is the SMILES notation for (6Z)-2-ethyl-3-hydroxy-4-methylnona-6,8-dienal?
The canonical SMILES for (6Z)-2-ethyl-3-hydroxy-4-methylnona-6,8-dienal is C=C/C=C\CC(C)C(O)C(C=O)CC.
What is the InChIKey of (6Z)-2-ethyl-3-hydroxy-4-methylnona-6,8-dienal?
The InChIKey is LERBGHYXGBQFKR-SREVYHEPSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-6-7-8-10(3)12(14)11(5-2)9-13/h4,6-7,9-12,14H,1,5,8H2,2-3H3/b7-6-.
What are the key properties of (6Z)-2-ethyl-3-hydroxy-4-methylnona-6,8-dienal?
(6Z)-2-ethyl-3-hydroxy-4-methylnona-6,8-dienal has a molecular weight of 196.29 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-2-ethyl-3-hydroxy-4-methylnona-6,8-dienal is sourced from PubChem (CID 59762600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).