(2E,4E,6E)-7-azulen-2-yl-3-methylocta-2,4,6-trienal

C19H18O — CID 14775675

IUPAC(2E,4E,6E)-7-azulen-2-yl-3-methylocta-2,4,6-trienal
SMILESCC(/C=C/C=C(\C)c1cc2cccccc-2c1)=C\C=O
InChIInChI=1S/C19H18O/c1-15(11-12-20)7-6-8-16(2)19-13-17-9-4-3-5-10-18(17)14-19/h3-14H,1-2H3/b7-6+,15-11+,16-8+
InChIKeyCPQJZQUXADETKL-GRUIEVMXSA-N
MW262.35 g/mol
LogP4.90
Rot. Bonds4

About (2E,4E,6E)-7-azulen-2-yl-3-methylocta-2,4,6-trienal

(2E,4E,6E)-7-azulen-2-yl-3-methylocta-2,4,6-trienal (PubChem CID 14775675) has the molecular formula C19H18O and a molecular weight of 262.35 g/mol. Its IUPAC name is (2E,4E,6E)-7-azulen-2-yl-3-methylocta-2,4,6-trienal.

Molecular Properties

Compound Name(2E,4E,6E)-7-azulen-2-yl-3-methylocta-2,4,6-trienal
PubChem CID14775675
Molecular FormulaC19H18O
Molecular Weight262.35 g/mol
Exact Mass262.14
IUPAC Name(2E,4E,6E)-7-azulen-2-yl-3-methylocta-2,4,6-trienal
SMILESCC(/C=C/C=C(\C)c1cc2cccccc-2c1)=C\C=O
InChIInChI=1S/C19H18O/c1-15(11-12-20)7-6-8-16(2)19-13-17-9-4-3-5-10-18(17)14-19/h3-14H,1-2H3/b7-6+,15-11+,16-8+
InChIKeyCPQJZQUXADETKL-GRUIEVMXSA-N
XLogP4.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 54.90
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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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-7-azulen-2-yl-3-methylocta-2,4,6-trienal?
The IUPAC name of (2E,4E,6E)-7-azulen-2-yl-3-methylocta-2,4,6-trienal (CID 14775675) is (2E,4E,6E)-7-azulen-2-yl-3-methylocta-2,4,6-trienal.
What is the SMILES notation for (2E,4E,6E)-7-azulen-2-yl-3-methylocta-2,4,6-trienal?
The canonical SMILES for (2E,4E,6E)-7-azulen-2-yl-3-methylocta-2,4,6-trienal is CC(/C=C/C=C(\C)c1cc2cccccc-2c1)=C\C=O.
What is the InChIKey of (2E,4E,6E)-7-azulen-2-yl-3-methylocta-2,4,6-trienal?
The InChIKey is CPQJZQUXADETKL-GRUIEVMXSA-N. The full InChI is InChI=1S/C19H18O/c1-15(11-12-20)7-6-8-16(2)19-13-17-9-4-3-5-10-18(17)14-19/h3-14H,1-2H3/b7-6+,15-11+,16-8+.
What are the key properties of (2E,4E,6E)-7-azulen-2-yl-3-methylocta-2,4,6-trienal?
(2E,4E,6E)-7-azulen-2-yl-3-methylocta-2,4,6-trienal has a molecular weight of 262.35 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-7-azulen-2-yl-3-methylocta-2,4,6-trienal is sourced from PubChem (CID 14775675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).