(2E,4E)-5-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-methylpenta-2,4-dienal

C21H24O — CID 23257836

IUPAC(2E,4E)-5-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-methylpenta-2,4-dienal
SMILESCC(/C=C/c1cc(C)c2cc(C(C)C)ccc(C)c1-2)=C\C=O
InChIInChI=1S/C21H24O/c1-14(2)18-9-7-16(4)21-19(8-6-15(3)10-11-22)12-17(5)20(21)13-18/h6-14H,1-5H3/b8-6+,15-10+
InChIKeyAETKBNBENHOMFZ-UYLQCNQNSA-N
MW292.42 g/mol
LogP5.69
Rot. Bonds4

About (2E,4E)-5-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-methylpenta-2,4-dienal

(2E,4E)-5-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-methylpenta-2,4-dienal (PubChem CID 23257836) has the molecular formula C21H24O and a molecular weight of 292.42 g/mol. Its IUPAC name is (2E,4E)-5-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-methylpenta-2,4-dienal.

Molecular Properties

Compound Name(2E,4E)-5-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-methylpenta-2,4-dienal
PubChem CID23257836
Molecular FormulaC21H24O
Molecular Weight292.42 g/mol
Exact Mass292.18
IUPAC Name(2E,4E)-5-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-methylpenta-2,4-dienal
SMILESCC(/C=C/c1cc(C)c2cc(C(C)C)ccc(C)c1-2)=C\C=O
InChIInChI=1S/C21H24O/c1-14(2)18-9-7-16(4)21-19(8-6-15(3)10-11-22)12-17(5)20(21)13-18/h6-14H,1-5H3/b8-6+,15-10+
InChIKeyAETKBNBENHOMFZ-UYLQCNQNSA-N
XLogP5.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.42
LogP ≤ 55.69
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)-5-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-methylpenta-2,4-dienal?
The IUPAC name of (2E,4E)-5-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-methylpenta-2,4-dienal (CID 23257836) is (2E,4E)-5-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-methylpenta-2,4-dienal.
What is the SMILES notation for (2E,4E)-5-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-methylpenta-2,4-dienal?
The canonical SMILES for (2E,4E)-5-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-methylpenta-2,4-dienal is CC(/C=C/c1cc(C)c2cc(C(C)C)ccc(C)c1-2)=C\C=O.
What is the InChIKey of (2E,4E)-5-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-methylpenta-2,4-dienal?
The InChIKey is AETKBNBENHOMFZ-UYLQCNQNSA-N. The full InChI is InChI=1S/C21H24O/c1-14(2)18-9-7-16(4)21-19(8-6-15(3)10-11-22)12-17(5)20(21)13-18/h6-14H,1-5H3/b8-6+,15-10+.
What are the key properties of (2E,4E)-5-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-methylpenta-2,4-dienal?
(2E,4E)-5-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-methylpenta-2,4-dienal has a molecular weight of 292.42 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-methylpenta-2,4-dienal is sourced from PubChem (CID 23257836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).