1-[4-(3-oxononanoyl)phenyl]nonane-1,3-dione

C24H34O4 — CID 101015760

IUPAC1-[4-(3-oxononanoyl)phenyl]nonane-1,3-dione
SMILESCCCCCCC(=O)CC(=O)c1ccc(C(=O)CC(=O)CCCCCC)cc1
InChIInChI=1S/C24H34O4/c1-3-5-7-9-11-21(25)17-23(27)19-13-15-20(16-14-19)24(28)18-22(26)12-10-8-6-4-2/h13-16H,3-12,17-18H2,1-2H3
InChIKeyYYDREQWHRWKZHJ-UHFFFAOYSA-N
MW386.53 g/mol
LogP5.91
Rot. Bonds16

About 1-[4-(3-oxononanoyl)phenyl]nonane-1,3-dione

1-[4-(3-oxononanoyl)phenyl]nonane-1,3-dione (PubChem CID 101015760) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is 1-[4-(3-oxononanoyl)phenyl]nonane-1,3-dione.

Molecular Properties

Compound Name1-[4-(3-oxononanoyl)phenyl]nonane-1,3-dione
PubChem CID101015760
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name1-[4-(3-oxononanoyl)phenyl]nonane-1,3-dione
SMILESCCCCCCC(=O)CC(=O)c1ccc(C(=O)CC(=O)CCCCCC)cc1
InChIInChI=1S/C24H34O4/c1-3-5-7-9-11-21(25)17-23(27)19-13-15-20(16-14-19)24(28)18-22(26)12-10-8-6-4-2/h13-16H,3-12,17-18H2,1-2H3
InChIKeyYYDREQWHRWKZHJ-UHFFFAOYSA-N
XLogP5.91
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.53
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-nitrophenyl)octane-1,3-dione
CID 43321168
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-[4-(4-pentylphenyl)phenyl]heptane-1,3-dione
CID 20503237
4-[6-(4-hexoxyphenoxy)-3-oxohexanoyl]benzoic acid
CID 15818660
heptacosane-10,12-dione
CID 14235516
1,3-bis(1,3-benzodioxol-5-yl)propane-1,3-dione;1-phenyldodecane-1,3-dione
CID 175530623
1-(2,4-dimethylphenyl)decane-1,3-dione
CID 43321493
1-(4-hydroxyphenyl)nonan-1-one
CID 170171737
1-[4-[2,3,4,5,6-pentakis(4-dodecanoylphenyl)phenyl]phenyl]dodecan-1-one
CID 101036132
methyl 4-nonanoylbenzoate
CID 70923237
1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one
CID 4202714
1-(4-chlorophenyl)heptan-1-one
CID 12510889

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-oxononanoyl)phenyl]nonane-1,3-dione?
The IUPAC name of 1-[4-(3-oxononanoyl)phenyl]nonane-1,3-dione (CID 101015760) is 1-[4-(3-oxononanoyl)phenyl]nonane-1,3-dione.
What is the SMILES notation for 1-[4-(3-oxononanoyl)phenyl]nonane-1,3-dione?
The canonical SMILES for 1-[4-(3-oxononanoyl)phenyl]nonane-1,3-dione is CCCCCCC(=O)CC(=O)c1ccc(C(=O)CC(=O)CCCCCC)cc1.
What is the InChIKey of 1-[4-(3-oxononanoyl)phenyl]nonane-1,3-dione?
The InChIKey is YYDREQWHRWKZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O4/c1-3-5-7-9-11-21(25)17-23(27)19-13-15-20(16-14-19)24(28)18-22(26)12-10-8-6-4-2/h13-16H,3-12,17-18H2,1-2H3.
What are the key properties of 1-[4-(3-oxononanoyl)phenyl]nonane-1,3-dione?
1-[4-(3-oxononanoyl)phenyl]nonane-1,3-dione has a molecular weight of 386.53 g/mol, XLogP of 5.91, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-oxononanoyl)phenyl]nonane-1,3-dione is sourced from PubChem (CID 101015760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).