1-[4-(4-decoxyphenyl)phenyl]butane-1,3-dione

C26H34O3 — CID 20503140

IUPAC1-[4-(4-decoxyphenyl)phenyl]butane-1,3-dione
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)CC(C)=O)cc2)cc1
InChIInChI=1S/C26H34O3/c1-3-4-5-6-7-8-9-10-19-29-25-17-15-23(16-18-25)22-11-13-24(14-12-22)26(28)20-21(2)27/h11-18H,3-10,19-20H2,1-2H3
InChIKeyPPAJLMWHDDXVJZ-UHFFFAOYSA-N
MW394.56 g/mol
LogP7.03
Rot. Bonds14

About 1-[4-(4-decoxyphenyl)phenyl]butane-1,3-dione

1-[4-(4-decoxyphenyl)phenyl]butane-1,3-dione (PubChem CID 20503140) has the molecular formula C26H34O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is 1-[4-(4-decoxyphenyl)phenyl]butane-1,3-dione.

Molecular Properties

Compound Name1-[4-(4-decoxyphenyl)phenyl]butane-1,3-dione
PubChem CID20503140
Molecular FormulaC26H34O3
Molecular Weight394.56 g/mol
Exact Mass394.25
IUPAC Name1-[4-(4-decoxyphenyl)phenyl]butane-1,3-dione
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)CC(C)=O)cc2)cc1
InChIInChI=1S/C26H34O3/c1-3-4-5-6-7-8-9-10-19-29-25-17-15-23(16-18-25)22-11-13-24(14-12-22)26(28)20-21(2)27/h11-18H,3-10,19-20H2,1-2H3
InChIKeyPPAJLMWHDDXVJZ-UHFFFAOYSA-N
XLogP7.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 57.03
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

1-[4-(4-hexoxyphenyl)phenyl]pentane-1,3-dione
CID 20503132
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CID 71405251
2-[4-(3-oxobutanoyl)phenoxy]ethyl undecanoate
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3-(4-hexoxyphenyl)-3-oxopropanoic acid
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ethyl 3-(4-octadecoxyphenyl)-3-oxopropanoate
CID 21470678
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
2-bromo-1-(4-decoxyphenyl)ethanone
CID 13435454

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-decoxyphenyl)phenyl]butane-1,3-dione?
The IUPAC name of 1-[4-(4-decoxyphenyl)phenyl]butane-1,3-dione (CID 20503140) is 1-[4-(4-decoxyphenyl)phenyl]butane-1,3-dione.
What is the SMILES notation for 1-[4-(4-decoxyphenyl)phenyl]butane-1,3-dione?
The canonical SMILES for 1-[4-(4-decoxyphenyl)phenyl]butane-1,3-dione is CCCCCCCCCCOc1ccc(-c2ccc(C(=O)CC(C)=O)cc2)cc1.
What is the InChIKey of 1-[4-(4-decoxyphenyl)phenyl]butane-1,3-dione?
The InChIKey is PPAJLMWHDDXVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O3/c1-3-4-5-6-7-8-9-10-19-29-25-17-15-23(16-18-25)22-11-13-24(14-12-22)26(28)20-21(2)27/h11-18H,3-10,19-20H2,1-2H3.
What are the key properties of 1-[4-(4-decoxyphenyl)phenyl]butane-1,3-dione?
1-[4-(4-decoxyphenyl)phenyl]butane-1,3-dione has a molecular weight of 394.56 g/mol, XLogP of 7.03, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-decoxyphenyl)phenyl]butane-1,3-dione is sourced from PubChem (CID 20503140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).