(2E)-4-(5-chloro-2-methylphenyl)-2,7-dimethylocta-2,6-dienal

C17H21ClO — CID 164580052

IUPAC(2E)-4-(5-chloro-2-methylphenyl)-2,7-dimethylocta-2,6-dienal
SMILESCC(C)=CCC(/C=C(\C)C=O)c1cc(Cl)ccc1C
InChIInChI=1S/C17H21ClO/c1-12(2)5-7-15(9-13(3)11-19)17-10-16(18)8-6-14(17)4/h5-6,8-11,15H,7H2,1-4H3/b13-9+
InChIKeyPEXSIKXSMGFCSI-UKTHLTGXSA-N
MW276.81 g/mol
LogP5.23
Rot. Bonds5

About (2E)-4-(5-chloro-2-methylphenyl)-2,7-dimethylocta-2,6-dienal

(2E)-4-(5-chloro-2-methylphenyl)-2,7-dimethylocta-2,6-dienal (PubChem CID 164580052) has the molecular formula C17H21ClO and a molecular weight of 276.81 g/mol. Its IUPAC name is (2E)-4-(5-chloro-2-methylphenyl)-2,7-dimethylocta-2,6-dienal.

Molecular Properties

Compound Name(2E)-4-(5-chloro-2-methylphenyl)-2,7-dimethylocta-2,6-dienal
PubChem CID164580052
Molecular FormulaC17H21ClO
Molecular Weight276.81 g/mol
Exact Mass276.13
IUPAC Name(2E)-4-(5-chloro-2-methylphenyl)-2,7-dimethylocta-2,6-dienal
SMILESCC(C)=CCC(/C=C(\C)C=O)c1cc(Cl)ccc1C
InChIInChI=1S/C17H21ClO/c1-12(2)5-7-15(9-13(3)11-19)17-10-16(18)8-6-14(17)4/h5-6,8-11,15H,7H2,1-4H3/b13-9+
InChIKeyPEXSIKXSMGFCSI-UKTHLTGXSA-N
XLogP5.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.81
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,7-dimethyl-4-(2-methylphenyl)octa-2,6-dienal
CID 175270594
3-bromo-2-(5-chloro-2-methylphenyl)propanal
CID 174483830
2-(5-chloro-2-methylphenyl)propanal
CID 174483825
3-chloro-3-(5-chloro-2-methylphenyl)propanoic acid
CID 82366837
(1R,2R)-2-amino-1-(5-chloro-2-methylphenyl)butan-1-ol
CID 130898767
1-(5-chloro-2-methylphenyl)-2-ethylbutan-1-ol
CID 115821957
1-(5-chloro-2-methylphenyl)-2-cyclobutylethanol
CID 115802584
4-(5-chloro-2-methylphenyl)-3,4-dihydroxybutanamide
CID 171898698
2-(3-chlorophenyl)-5-methylhex-4-enoic acid
CID 79440640
(1S,2R)-2-amino-1-(5-chloro-2-methylphenyl)propan-1-ol
CID 131146815
(1R,2R)-1-amino-1-(5-chloro-2-methylphenyl)propan-2-ol
CID 130778314
(1S,2R)-1-amino-1-(5-chloro-2-methylphenyl)propan-2-ol
CID 130742251

Frequently Asked Questions

What is the IUPAC name of (2E)-4-(5-chloro-2-methylphenyl)-2,7-dimethylocta-2,6-dienal?
The IUPAC name of (2E)-4-(5-chloro-2-methylphenyl)-2,7-dimethylocta-2,6-dienal (CID 164580052) is (2E)-4-(5-chloro-2-methylphenyl)-2,7-dimethylocta-2,6-dienal.
What is the SMILES notation for (2E)-4-(5-chloro-2-methylphenyl)-2,7-dimethylocta-2,6-dienal?
The canonical SMILES for (2E)-4-(5-chloro-2-methylphenyl)-2,7-dimethylocta-2,6-dienal is CC(C)=CCC(/C=C(\C)C=O)c1cc(Cl)ccc1C.
What is the InChIKey of (2E)-4-(5-chloro-2-methylphenyl)-2,7-dimethylocta-2,6-dienal?
The InChIKey is PEXSIKXSMGFCSI-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H21ClO/c1-12(2)5-7-15(9-13(3)11-19)17-10-16(18)8-6-14(17)4/h5-6,8-11,15H,7H2,1-4H3/b13-9+.
What are the key properties of (2E)-4-(5-chloro-2-methylphenyl)-2,7-dimethylocta-2,6-dienal?
(2E)-4-(5-chloro-2-methylphenyl)-2,7-dimethylocta-2,6-dienal has a molecular weight of 276.81 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-(5-chloro-2-methylphenyl)-2,7-dimethylocta-2,6-dienal is sourced from PubChem (CID 164580052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).