(2Z,5E)-16-hydroxy-2,3-dimethoxy-5-methyl-4-oxohexadeca-2,5-dienal

C19H32O5 — CID 88551523

IUPAC(2Z,5E)-16-hydroxy-2,3-dimethoxy-5-methyl-4-oxohexadeca-2,5-dienal
SMILESCO/C(C=O)=C(\OC)C(=O)/C(C)=C/CCCCCCCCCCO
InChIInChI=1S/C19H32O5/c1-16(18(22)19(24-3)17(15-21)23-2)13-11-9-7-5-4-6-8-10-12-14-20/h13,15,20H,4-12,14H2,1-3H3/b16-13+,19-17-
InChIKeyFATSNGFHEOJHQG-TUHCRLSLSA-N
MW340.46 g/mol
LogP3.71
Rot. Bonds15

About (2Z,5E)-16-hydroxy-2,3-dimethoxy-5-methyl-4-oxohexadeca-2,5-dienal

(2Z,5E)-16-hydroxy-2,3-dimethoxy-5-methyl-4-oxohexadeca-2,5-dienal (PubChem CID 88551523) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is (2Z,5E)-16-hydroxy-2,3-dimethoxy-5-methyl-4-oxohexadeca-2,5-dienal.

Molecular Properties

Compound Name(2Z,5E)-16-hydroxy-2,3-dimethoxy-5-methyl-4-oxohexadeca-2,5-dienal
PubChem CID88551523
Molecular FormulaC19H32O5
Molecular Weight340.46 g/mol
Exact Mass340.22
IUPAC Name(2Z,5E)-16-hydroxy-2,3-dimethoxy-5-methyl-4-oxohexadeca-2,5-dienal
SMILESCO/C(C=O)=C(\OC)C(=O)/C(C)=C/CCCCCCCCCCO
InChIInChI=1S/C19H32O5/c1-16(18(22)19(24-3)17(15-21)23-2)13-11-9-7-5-4-6-8-10-12-14-20/h13,15,20H,4-12,14H2,1-3H3/b16-13+,19-17-
InChIKeyFATSNGFHEOJHQG-TUHCRLSLSA-N
XLogP3.71
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-16-hydroxy-2,3-dimethoxy-5-methyl-4-oxohexadeca-2,5-dienal?
The IUPAC name of (2Z,5E)-16-hydroxy-2,3-dimethoxy-5-methyl-4-oxohexadeca-2,5-dienal (CID 88551523) is (2Z,5E)-16-hydroxy-2,3-dimethoxy-5-methyl-4-oxohexadeca-2,5-dienal.
What is the SMILES notation for (2Z,5E)-16-hydroxy-2,3-dimethoxy-5-methyl-4-oxohexadeca-2,5-dienal?
The canonical SMILES for (2Z,5E)-16-hydroxy-2,3-dimethoxy-5-methyl-4-oxohexadeca-2,5-dienal is CO/C(C=O)=C(\OC)C(=O)/C(C)=C/CCCCCCCCCCO.
What is the InChIKey of (2Z,5E)-16-hydroxy-2,3-dimethoxy-5-methyl-4-oxohexadeca-2,5-dienal?
The InChIKey is FATSNGFHEOJHQG-TUHCRLSLSA-N. The full InChI is InChI=1S/C19H32O5/c1-16(18(22)19(24-3)17(15-21)23-2)13-11-9-7-5-4-6-8-10-12-14-20/h13,15,20H,4-12,14H2,1-3H3/b16-13+,19-17-.
What are the key properties of (2Z,5E)-16-hydroxy-2,3-dimethoxy-5-methyl-4-oxohexadeca-2,5-dienal?
(2Z,5E)-16-hydroxy-2,3-dimethoxy-5-methyl-4-oxohexadeca-2,5-dienal has a molecular weight of 340.46 g/mol, XLogP of 3.71, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-16-hydroxy-2,3-dimethoxy-5-methyl-4-oxohexadeca-2,5-dienal is sourced from PubChem (CID 88551523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).