1-(4-butylphenyl)heptane-1,5-dione

C17H24O2 — CID 58301472

IUPAC1-(4-butylphenyl)heptane-1,5-dione
SMILESCCCCc1ccc(C(=O)CCCC(=O)CC)cc1
InChIInChI=1S/C17H24O2/c1-3-5-7-14-10-12-15(13-11-14)17(19)9-6-8-16(18)4-2/h10-13H,3-9H2,1-2H3
InChIKeyUADWBWDFIKIUBH-UHFFFAOYSA-N
MW260.38 g/mol
LogP4.36
Rot. Bonds9

About 1-(4-butylphenyl)heptane-1,5-dione

1-(4-butylphenyl)heptane-1,5-dione (PubChem CID 58301472) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 1-(4-butylphenyl)heptane-1,5-dione.

Molecular Properties

Compound Name1-(4-butylphenyl)heptane-1,5-dione
PubChem CID58301472
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name1-(4-butylphenyl)heptane-1,5-dione
SMILESCCCCc1ccc(C(=O)CCCC(=O)CC)cc1
InChIInChI=1S/C17H24O2/c1-3-5-7-14-10-12-15(13-11-14)17(19)9-6-8-16(18)4-2/h10-13H,3-9H2,1-2H3
InChIKeyUADWBWDFIKIUBH-UHFFFAOYSA-N
XLogP4.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-butylphenyl)-1-[4-[2-(4-butylphenyl)acetyl]phenyl]ethanone
CID 58311916
1-(4-butylphenyl)-5-chloropentan-1-one
CID 146005458
6-bromo-1-(4-butylphenyl)hexan-1-one
CID 146005459
7-(4-butylphenyl)-7-oxoheptanoic acid
CID 24727167
1-(4-butylphenyl)-2-sulfanylethanone
CID 94681416
4-(4-butylphenyl)-4-oxobutanamide
CID 47319697
1-(4-propylphenyl)decan-1-one
CID 65449493
1-(4-butylphenyl)-2-hydroxyethanone
CID 95436919
1-[4-(4-propylphenyl)phenyl]pentan-1-one
CID 142331606
1-(4-butylphenyl)heptan-4-one
CID 83921783
1-[4-[3-(4-propanoylphenyl)propyl]phenyl]propan-1-one
CID 134887749
3-chloro-1-(4-heptylphenyl)propan-1-one
CID 18475165

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)heptane-1,5-dione?
The IUPAC name of 1-(4-butylphenyl)heptane-1,5-dione (CID 58301472) is 1-(4-butylphenyl)heptane-1,5-dione.
What is the SMILES notation for 1-(4-butylphenyl)heptane-1,5-dione?
The canonical SMILES for 1-(4-butylphenyl)heptane-1,5-dione is CCCCc1ccc(C(=O)CCCC(=O)CC)cc1.
What is the InChIKey of 1-(4-butylphenyl)heptane-1,5-dione?
The InChIKey is UADWBWDFIKIUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2/c1-3-5-7-14-10-12-15(13-11-14)17(19)9-6-8-16(18)4-2/h10-13H,3-9H2,1-2H3.
What are the key properties of 1-(4-butylphenyl)heptane-1,5-dione?
1-(4-butylphenyl)heptane-1,5-dione has a molecular weight of 260.38 g/mol, XLogP of 4.36, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)heptane-1,5-dione is sourced from PubChem (CID 58301472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).