(2E,4E)-3-methyl-5-(2,5,5-trimethyl-3-oxo-4-pentoxycyclopenten-1-yl)penta-2,4-dienal

C19H28O3 — CID 88788209

IUPAC(2E,4E)-3-methyl-5-(2,5,5-trimethyl-3-oxo-4-pentoxycyclopenten-1-yl)penta-2,4-dienal
SMILESCCCCCOC1C(=O)C(C)=C(/C=C/C(C)=C/C=O)C1(C)C
InChIInChI=1S/C19H28O3/c1-6-7-8-13-22-18-17(21)15(3)16(19(18,4)5)10-9-14(2)11-12-20/h9-12,18H,6-8,13H2,1-5H3/b10-9+,14-11+
InChIKeyVIHUVZYWSLQDGH-QDCWQMMGSA-N
MW304.43 g/mol
LogP4.19
Rot. Bonds8

About (2E,4E)-3-methyl-5-(2,5,5-trimethyl-3-oxo-4-pentoxycyclopenten-1-yl)penta-2,4-dienal

(2E,4E)-3-methyl-5-(2,5,5-trimethyl-3-oxo-4-pentoxycyclopenten-1-yl)penta-2,4-dienal (PubChem CID 88788209) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (2E,4E)-3-methyl-5-(2,5,5-trimethyl-3-oxo-4-pentoxycyclopenten-1-yl)penta-2,4-dienal.

Molecular Properties

Compound Name(2E,4E)-3-methyl-5-(2,5,5-trimethyl-3-oxo-4-pentoxycyclopenten-1-yl)penta-2,4-dienal
PubChem CID88788209
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(2E,4E)-3-methyl-5-(2,5,5-trimethyl-3-oxo-4-pentoxycyclopenten-1-yl)penta-2,4-dienal
SMILESCCCCCOC1C(=O)C(C)=C(/C=C/C(C)=C/C=O)C1(C)C
InChIInChI=1S/C19H28O3/c1-6-7-8-13-22-18-17(21)15(3)16(19(18,4)5)10-9-14(2)11-12-20/h9-12,18H,6-8,13H2,1-5H3/b10-9+,14-11+
InChIKeyVIHUVZYWSLQDGH-QDCWQMMGSA-N
XLogP4.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-3-methyl-5-(2,5,5-trimethyl-3-oxo-4-pentoxycyclopenten-1-yl)penta-2,4-dienal?
The IUPAC name of (2E,4E)-3-methyl-5-(2,5,5-trimethyl-3-oxo-4-pentoxycyclopenten-1-yl)penta-2,4-dienal (CID 88788209) is (2E,4E)-3-methyl-5-(2,5,5-trimethyl-3-oxo-4-pentoxycyclopenten-1-yl)penta-2,4-dienal.
What is the SMILES notation for (2E,4E)-3-methyl-5-(2,5,5-trimethyl-3-oxo-4-pentoxycyclopenten-1-yl)penta-2,4-dienal?
The canonical SMILES for (2E,4E)-3-methyl-5-(2,5,5-trimethyl-3-oxo-4-pentoxycyclopenten-1-yl)penta-2,4-dienal is CCCCCOC1C(=O)C(C)=C(/C=C/C(C)=C/C=O)C1(C)C.
What is the InChIKey of (2E,4E)-3-methyl-5-(2,5,5-trimethyl-3-oxo-4-pentoxycyclopenten-1-yl)penta-2,4-dienal?
The InChIKey is VIHUVZYWSLQDGH-QDCWQMMGSA-N. The full InChI is InChI=1S/C19H28O3/c1-6-7-8-13-22-18-17(21)15(3)16(19(18,4)5)10-9-14(2)11-12-20/h9-12,18H,6-8,13H2,1-5H3/b10-9+,14-11+.
What are the key properties of (2E,4E)-3-methyl-5-(2,5,5-trimethyl-3-oxo-4-pentoxycyclopenten-1-yl)penta-2,4-dienal?
(2E,4E)-3-methyl-5-(2,5,5-trimethyl-3-oxo-4-pentoxycyclopenten-1-yl)penta-2,4-dienal has a molecular weight of 304.43 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-3-methyl-5-(2,5,5-trimethyl-3-oxo-4-pentoxycyclopenten-1-yl)penta-2,4-dienal is sourced from PubChem (CID 88788209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).