1-(2-ethylphenyl)-2-hexyl-2-methoxy-3-phenylpropane-1,3-dione

C24H30O3 — CID 66679755

IUPAC1-(2-ethylphenyl)-2-hexyl-2-methoxy-3-phenylpropane-1,3-dione
SMILESCCCCCCC(OC)(C(=O)c1ccccc1)C(=O)c1ccccc1CC
InChIInChI=1S/C24H30O3/c1-4-6-7-13-18-24(27-3,22(25)20-15-9-8-10-16-20)23(26)21-17-12-11-14-19(21)5-2/h8-12,14-17H,4-7,13,18H2,1-3H3
InChIKeyPWGJQNLGESRWFI-UHFFFAOYSA-N
MW366.50 g/mol
LogP5.67
Rot. Bonds11

About 1-(2-ethylphenyl)-2-hexyl-2-methoxy-3-phenylpropane-1,3-dione

1-(2-ethylphenyl)-2-hexyl-2-methoxy-3-phenylpropane-1,3-dione (PubChem CID 66679755) has the molecular formula C24H30O3 and a molecular weight of 366.50 g/mol. Its IUPAC name is 1-(2-ethylphenyl)-2-hexyl-2-methoxy-3-phenylpropane-1,3-dione.

Molecular Properties

Compound Name1-(2-ethylphenyl)-2-hexyl-2-methoxy-3-phenylpropane-1,3-dione
PubChem CID66679755
Molecular FormulaC24H30O3
Molecular Weight366.50 g/mol
Exact Mass366.22
IUPAC Name1-(2-ethylphenyl)-2-hexyl-2-methoxy-3-phenylpropane-1,3-dione
SMILESCCCCCCC(OC)(C(=O)c1ccccc1)C(=O)c1ccccc1CC
InChIInChI=1S/C24H30O3/c1-4-6-7-13-18-24(27-3,22(25)20-15-9-8-10-16-20)23(26)21-17-12-11-14-19(21)5-2/h8-12,14-17H,4-7,13,18H2,1-3H3
InChIKeyPWGJQNLGESRWFI-UHFFFAOYSA-N
XLogP5.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.50
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,2-diamino-1-phenyldecan-1-one
CID 67896103
2-butyl-2-methoxy-1,3-diphenylpropane-1,3-dione;3-(2-hydroxypropoxy)propane-1,2-diol
CID 158858996
1-(2-butylphenyl)-2-methoxy-1,3-dioxo-3-phenylpropane-2-sulfonic acid
CID 161355240
2-(9-methylnonadecan-9-yloxycarbonyl)benzoic acid
CID 153324580
phenyl-(2-tridecylphenyl)methanone
CID 159151783
(3-dodecyl-2-hydroxyphenyl)-phenylmethanone
CID 91614049
decane;phthalic acid
CID 158763790
(2-hexyl-2-methyldecyl) benzoate
CID 138503847
benzoic acid;tridecan-1-ol
CID 67710151
benzoic acid;hexan-1-ol
CID 175334621
benzoic acid;hexan-1-ol
CID 163447913
2-dodecoxybenzoic acid;nickel
CID 87443191

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylphenyl)-2-hexyl-2-methoxy-3-phenylpropane-1,3-dione?
The IUPAC name of 1-(2-ethylphenyl)-2-hexyl-2-methoxy-3-phenylpropane-1,3-dione (CID 66679755) is 1-(2-ethylphenyl)-2-hexyl-2-methoxy-3-phenylpropane-1,3-dione.
What is the SMILES notation for 1-(2-ethylphenyl)-2-hexyl-2-methoxy-3-phenylpropane-1,3-dione?
The canonical SMILES for 1-(2-ethylphenyl)-2-hexyl-2-methoxy-3-phenylpropane-1,3-dione is CCCCCCC(OC)(C(=O)c1ccccc1)C(=O)c1ccccc1CC.
What is the InChIKey of 1-(2-ethylphenyl)-2-hexyl-2-methoxy-3-phenylpropane-1,3-dione?
The InChIKey is PWGJQNLGESRWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O3/c1-4-6-7-13-18-24(27-3,22(25)20-15-9-8-10-16-20)23(26)21-17-12-11-14-19(21)5-2/h8-12,14-17H,4-7,13,18H2,1-3H3.
What are the key properties of 1-(2-ethylphenyl)-2-hexyl-2-methoxy-3-phenylpropane-1,3-dione?
1-(2-ethylphenyl)-2-hexyl-2-methoxy-3-phenylpropane-1,3-dione has a molecular weight of 366.50 g/mol, XLogP of 5.67, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylphenyl)-2-hexyl-2-methoxy-3-phenylpropane-1,3-dione is sourced from PubChem (CID 66679755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).