1,8-bis(4-ethoxyphenyl)octane-1,8-dione

C24H30O4 — CID 3098381

IUPAC1,8-bis(4-ethoxyphenyl)octane-1,8-dione
SMILESCCOc1ccc(C(=O)CCCCCCC(=O)c2ccc(OCC)cc2)cc1
InChIInChI=1S/C24H30O4/c1-3-27-21-15-11-19(12-16-21)23(25)9-7-5-6-8-10-24(26)20-13-17-22(18-14-20)28-4-2/h11-18H,3-10H2,1-2H3
InChIKeyOYGXMVZXSICEET-UHFFFAOYSA-N
MW382.50 g/mol
LogP5.89
Rot. Bonds13

About 1,8-bis(4-ethoxyphenyl)octane-1,8-dione

1,8-bis(4-ethoxyphenyl)octane-1,8-dione (PubChem CID 3098381) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is 1,8-bis(4-ethoxyphenyl)octane-1,8-dione.

Molecular Properties

Compound Name1,8-bis(4-ethoxyphenyl)octane-1,8-dione
PubChem CID3098381
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name1,8-bis(4-ethoxyphenyl)octane-1,8-dione
SMILESCCOc1ccc(C(=O)CCCCCCC(=O)c2ccc(OCC)cc2)cc1
InChIInChI=1S/C24H30O4/c1-3-27-21-15-11-19(12-16-21)23(25)9-7-5-6-8-10-24(26)20-13-17-22(18-14-20)28-4-2/h11-18H,3-10H2,1-2H3
InChIKeyOYGXMVZXSICEET-UHFFFAOYSA-N
XLogP5.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxyphenyl)dodecan-1-one
CID 146006535
1-(4-ethoxyphenyl)-4-(methylamino)butan-1-one
CID 116555513
4-ethoxy-1-(4-ethoxyphenyl)butan-1-one
CID 105093941
ethyl 5-(4-ethoxyphenyl)-5-oxopentanoate
CID 24727563
1-(4-ethoxyphenyl)-3-(methylamino)propan-1-one
CID 3072558
1,9-bis(4-methoxyphenyl)nonane-1,9-dione
CID 3499009
1-[4-(2-hydroxyethoxy)phenyl]decan-1-one
CID 43833904
2-(4-nonanoylphenoxy)acetic acid
CID 139757126
2-(4-decanoylphenoxy)acetic acid
CID 606645
1-[4-(4-octadecanoylphenoxy)phenyl]octadecan-1-one
CID 71345622
4-amino-1-(4-ethoxyphenyl)pentan-1-one
CID 116571550
4-(4-ethoxyphenyl)-N-methyl-4-oxobutanamide
CID 78781257

Frequently Asked Questions

What is the IUPAC name of 1,8-bis(4-ethoxyphenyl)octane-1,8-dione?
The IUPAC name of 1,8-bis(4-ethoxyphenyl)octane-1,8-dione (CID 3098381) is 1,8-bis(4-ethoxyphenyl)octane-1,8-dione.
What is the SMILES notation for 1,8-bis(4-ethoxyphenyl)octane-1,8-dione?
The canonical SMILES for 1,8-bis(4-ethoxyphenyl)octane-1,8-dione is CCOc1ccc(C(=O)CCCCCCC(=O)c2ccc(OCC)cc2)cc1.
What is the InChIKey of 1,8-bis(4-ethoxyphenyl)octane-1,8-dione?
The InChIKey is OYGXMVZXSICEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4/c1-3-27-21-15-11-19(12-16-21)23(25)9-7-5-6-8-10-24(26)20-13-17-22(18-14-20)28-4-2/h11-18H,3-10H2,1-2H3.
What are the key properties of 1,8-bis(4-ethoxyphenyl)octane-1,8-dione?
1,8-bis(4-ethoxyphenyl)octane-1,8-dione has a molecular weight of 382.50 g/mol, XLogP of 5.89, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis(4-ethoxyphenyl)octane-1,8-dione is sourced from PubChem (CID 3098381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).