(2E,4E)-3-methyl-5-(4-methylazulen-1-yl)penta-2,4-dienal

C17H16O — CID 102094965

IUPAC(2E,4E)-3-methyl-5-(4-methylazulen-1-yl)penta-2,4-dienal
SMILESCC(/C=C/c1ccc2c(C)ccccc1-2)=C\C=O
InChIInChI=1S/C17H16O/c1-13(11-12-18)7-8-15-9-10-16-14(2)5-3-4-6-17(15)16/h3-12H,1-2H3/b8-7+,13-11+
InChIKeyIYRKPNYKQHSEPD-IGOCJVNJSA-N
MW236.31 g/mol
LogP4.26
Rot. Bonds3

About (2E,4E)-3-methyl-5-(4-methylazulen-1-yl)penta-2,4-dienal

(2E,4E)-3-methyl-5-(4-methylazulen-1-yl)penta-2,4-dienal (PubChem CID 102094965) has the molecular formula C17H16O and a molecular weight of 236.31 g/mol. Its IUPAC name is (2E,4E)-3-methyl-5-(4-methylazulen-1-yl)penta-2,4-dienal.

Molecular Properties

Compound Name(2E,4E)-3-methyl-5-(4-methylazulen-1-yl)penta-2,4-dienal
PubChem CID102094965
Molecular FormulaC17H16O
Molecular Weight236.31 g/mol
Exact Mass236.12
IUPAC Name(2E,4E)-3-methyl-5-(4-methylazulen-1-yl)penta-2,4-dienal
SMILESCC(/C=C/c1ccc2c(C)ccccc1-2)=C\C=O
InChIInChI=1S/C17H16O/c1-13(11-12-18)7-8-15-9-10-16-14(2)5-3-4-6-17(15)16/h3-12H,1-2H3/b8-7+,13-11+
InChIKeyIYRKPNYKQHSEPD-IGOCJVNJSA-N
XLogP4.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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

5-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-methylpenta-2,4-dienal
CID 74036488
(E)-3-[4-ethoxy-2-(2-methylphenyl)phenyl]prop-2-enoic acid
CID 66768936
carbonic acid;1-methyl-2-(2-methylphenyl)benzene
CID 67741238
CID 59860921
CID 59860921
2-methyl-4-(2-methylphenyl)furan-3-carbaldehyde
CID 150793274
3-methyl-5-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid
CID 54131093
ethene;1-methyl-2-(2-methylphenyl)benzene
CID 145078997
(2Z,4E)-5-(4-isocyanophenyl)-3-methylpenta-2,4-dienal
CID 123305051
2,6-dimethyl-4-(2-methylphenyl)benzaldehyde
CID 172876936
dimethylsilane;1-methyl-2-(2-methylphenyl)benzene
CID 162166796
formic acid;1,2-xylene
CID 175948526
(2Z,4E,6Z,8E)-9-(4-chlorophenyl)-3-methyl-7-phenylnona-2,4,6,8-tetraenal
CID 145089405

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-3-methyl-5-(4-methylazulen-1-yl)penta-2,4-dienal?
The IUPAC name of (2E,4E)-3-methyl-5-(4-methylazulen-1-yl)penta-2,4-dienal (CID 102094965) is (2E,4E)-3-methyl-5-(4-methylazulen-1-yl)penta-2,4-dienal.
What is the SMILES notation for (2E,4E)-3-methyl-5-(4-methylazulen-1-yl)penta-2,4-dienal?
The canonical SMILES for (2E,4E)-3-methyl-5-(4-methylazulen-1-yl)penta-2,4-dienal is CC(/C=C/c1ccc2c(C)ccccc1-2)=C\C=O.
What is the InChIKey of (2E,4E)-3-methyl-5-(4-methylazulen-1-yl)penta-2,4-dienal?
The InChIKey is IYRKPNYKQHSEPD-IGOCJVNJSA-N. The full InChI is InChI=1S/C17H16O/c1-13(11-12-18)7-8-15-9-10-16-14(2)5-3-4-6-17(15)16/h3-12H,1-2H3/b8-7+,13-11+.
What are the key properties of (2E,4E)-3-methyl-5-(4-methylazulen-1-yl)penta-2,4-dienal?
(2E,4E)-3-methyl-5-(4-methylazulen-1-yl)penta-2,4-dienal has a molecular weight of 236.31 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-3-methyl-5-(4-methylazulen-1-yl)penta-2,4-dienal is sourced from PubChem (CID 102094965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).