4-[(E)-2-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)ethenyl]benzaldehyde

C24H24O — CID 23257844

IUPAC4-[(E)-2-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)ethenyl]benzaldehyde
SMILESCc1cc(/C=C/c2ccc(C=O)cc2)c2c(C)ccc(C(C)C)cc1-2
InChIInChI=1S/C24H24O/c1-16(2)21-11-5-17(3)24-22(13-18(4)23(24)14-21)12-10-19-6-8-20(15-25)9-7-19/h5-16H,1-4H3/b12-10+
InChIKeyWOJBCHSUQZLEES-ZRDIBKRKSA-N
MW328.45 g/mol
LogP6.51
Rot. Bonds4

About 4-[(E)-2-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)ethenyl]benzaldehyde

4-[(E)-2-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)ethenyl]benzaldehyde (PubChem CID 23257844) has the molecular formula C24H24O and a molecular weight of 328.45 g/mol. Its IUPAC name is 4-[(E)-2-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)ethenyl]benzaldehyde.

Molecular Properties

Compound Name4-[(E)-2-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)ethenyl]benzaldehyde
PubChem CID23257844
Molecular FormulaC24H24O
Molecular Weight328.45 g/mol
Exact Mass328.18
IUPAC Name4-[(E)-2-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)ethenyl]benzaldehyde
SMILESCc1cc(/C=C/c2ccc(C=O)cc2)c2c(C)ccc(C(C)C)cc1-2
InChIInChI=1S/C24H24O/c1-16(2)21-11-5-17(3)24-22(13-18(4)23(24)14-21)12-10-19-6-8-20(15-25)9-7-19/h5-16H,1-4H3/b12-10+
InChIKeyWOJBCHSUQZLEES-ZRDIBKRKSA-N
XLogP6.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.45
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)ethenyl]benzaldehyde?
The IUPAC name of 4-[(E)-2-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)ethenyl]benzaldehyde (CID 23257844) is 4-[(E)-2-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)ethenyl]benzaldehyde.
What is the SMILES notation for 4-[(E)-2-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)ethenyl]benzaldehyde?
The canonical SMILES for 4-[(E)-2-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)ethenyl]benzaldehyde is Cc1cc(/C=C/c2ccc(C=O)cc2)c2c(C)ccc(C(C)C)cc1-2.
What is the InChIKey of 4-[(E)-2-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)ethenyl]benzaldehyde?
The InChIKey is WOJBCHSUQZLEES-ZRDIBKRKSA-N. The full InChI is InChI=1S/C24H24O/c1-16(2)21-11-5-17(3)24-22(13-18(4)23(24)14-21)12-10-19-6-8-20(15-25)9-7-19/h5-16H,1-4H3/b12-10+.
What are the key properties of 4-[(E)-2-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)ethenyl]benzaldehyde?
4-[(E)-2-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)ethenyl]benzaldehyde has a molecular weight of 328.45 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)ethenyl]benzaldehyde is sourced from PubChem (CID 23257844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).