3-(3-phenoxypropyl)pentane-2,4-dione

C14H18O3 — CID 30842809

IUPAC3-(3-phenoxypropyl)pentane-2,4-dione
SMILESCC(=O)C(CCCOc1ccccc1)C(C)=O
InChIInChI=1S/C14H18O3/c1-11(15)14(12(2)16)9-6-10-17-13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-10H2,1-2H3
InChIKeyMENZRBGPZFGASE-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.64
Rot. Bonds7

About 3-(3-phenoxypropyl)pentane-2,4-dione

3-(3-phenoxypropyl)pentane-2,4-dione (PubChem CID 30842809) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-(3-phenoxypropyl)pentane-2,4-dione.

Molecular Properties

Compound Name3-(3-phenoxypropyl)pentane-2,4-dione
PubChem CID30842809
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name3-(3-phenoxypropyl)pentane-2,4-dione
SMILESCC(=O)C(CCCOc1ccccc1)C(C)=O
InChIInChI=1S/C14H18O3/c1-11(15)14(12(2)16)9-6-10-17-13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-10H2,1-2H3
InChIKeyMENZRBGPZFGASE-UHFFFAOYSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.64
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-ethoxycarbonyl-5-phenoxypentanoic acid
CID 54066512
benzyl 2-acetyl-7-phenoxyheptanoate
CID 18370148
2-ethyl-5-phenoxypentanoic acid
CID 62936111
2,3-dimethyl-6-phenoxyhexanoic acid
CID 81008154
acetic acid;butoxybenzene
CID 162338086
3-(2-naphthalen-2-yloxyethyl)pentane-2,4-dione
CID 10707168
2-butan-2-yloxycarbonyl-6-phenoxyhexanoic acid
CID 70556518
2-[3-(4-chlorophenoxy)propyl]propanedioic acid
CID 131842659
2-(3-aminopropyl)-5-phenoxypentanoic acid
CID 104681090
2-phenoxyethyl 3,7-dimethyloctanoate
CID 59236958
N-methyl-N-(3-phenoxypropyl)acetamide
CID 60757278
2-(2-phenoxyethyl)hexanoic acid
CID 154500059

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenoxypropyl)pentane-2,4-dione?
The IUPAC name of 3-(3-phenoxypropyl)pentane-2,4-dione (CID 30842809) is 3-(3-phenoxypropyl)pentane-2,4-dione.
What is the SMILES notation for 3-(3-phenoxypropyl)pentane-2,4-dione?
The canonical SMILES for 3-(3-phenoxypropyl)pentane-2,4-dione is CC(=O)C(CCCOc1ccccc1)C(C)=O.
What is the InChIKey of 3-(3-phenoxypropyl)pentane-2,4-dione?
The InChIKey is MENZRBGPZFGASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-11(15)14(12(2)16)9-6-10-17-13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-10H2,1-2H3.
What are the key properties of 3-(3-phenoxypropyl)pentane-2,4-dione?
3-(3-phenoxypropyl)pentane-2,4-dione has a molecular weight of 234.30 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenoxypropyl)pentane-2,4-dione is sourced from PubChem (CID 30842809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).