1-[2-hydroxy-4-(4-hydroxybutoxymethyl)-3-propylphenyl]ethanone

C16H24O4 — CID 15682684

IUPAC1-[2-hydroxy-4-(4-hydroxybutoxymethyl)-3-propylphenyl]ethanone
SMILESCCCc1c(COCCCCO)ccc(C(C)=O)c1O
InChIInChI=1S/C16H24O4/c1-3-6-15-13(11-20-10-5-4-9-17)7-8-14(12(2)18)16(15)19/h7-8,17,19H,3-6,9-11H2,1-2H3
InChIKeyZTQSPUVAQRBUAZ-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.84
Rot. Bonds9

About 1-[2-hydroxy-4-(4-hydroxybutoxymethyl)-3-propylphenyl]ethanone

1-[2-hydroxy-4-(4-hydroxybutoxymethyl)-3-propylphenyl]ethanone (PubChem CID 15682684) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 1-[2-hydroxy-4-(4-hydroxybutoxymethyl)-3-propylphenyl]ethanone.

Molecular Properties

Compound Name1-[2-hydroxy-4-(4-hydroxybutoxymethyl)-3-propylphenyl]ethanone
PubChem CID15682684
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name1-[2-hydroxy-4-(4-hydroxybutoxymethyl)-3-propylphenyl]ethanone
SMILESCCCc1c(COCCCCO)ccc(C(C)=O)c1O
InChIInChI=1S/C16H24O4/c1-3-6-15-13(11-20-10-5-4-9-17)7-8-14(12(2)18)16(15)19/h7-8,17,19H,3-6,9-11H2,1-2H3
InChIKeyZTQSPUVAQRBUAZ-UHFFFAOYSA-N
XLogP2.84
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-hydroxy-3-propyl-4-[5-(2H-tetrazol-5-yl)pentoxymethyl]phenyl]ethanone
CID 70351097
4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]benzoic acid
CID 15682696
4-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]sulfinylbenzoic acid
CID 68538290
1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate
CID 21294042
5-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]-5-oxopentanenitrile
CID 15098201
1-[2-hydroxy-4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-3-propylphenyl]ethanone
CID 94036703
3-[4-acetyl-3-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]propoxy]-2-propylphenoxy]propanoic acid
CID 21286991
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136
1-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]-4-(2H-tetrazol-5-yl)butan-1-one
CID 14625913
1-[4-[[4-(3-bromopropyl)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 13368603
1-[4-[[4-[2-(3-bromopropyl)tetrazol-5-yl]phenoxy]methyl]-2-hydroxy-3-propylphenyl]ethanone
CID 14458183
4-(3-hydroxypropoxymethyl)-3-methylbenzoic acid
CID 114485742

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-4-(4-hydroxybutoxymethyl)-3-propylphenyl]ethanone?
The IUPAC name of 1-[2-hydroxy-4-(4-hydroxybutoxymethyl)-3-propylphenyl]ethanone (CID 15682684) is 1-[2-hydroxy-4-(4-hydroxybutoxymethyl)-3-propylphenyl]ethanone.
What is the SMILES notation for 1-[2-hydroxy-4-(4-hydroxybutoxymethyl)-3-propylphenyl]ethanone?
The canonical SMILES for 1-[2-hydroxy-4-(4-hydroxybutoxymethyl)-3-propylphenyl]ethanone is CCCc1c(COCCCCO)ccc(C(C)=O)c1O.
What is the InChIKey of 1-[2-hydroxy-4-(4-hydroxybutoxymethyl)-3-propylphenyl]ethanone?
The InChIKey is ZTQSPUVAQRBUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-3-6-15-13(11-20-10-5-4-9-17)7-8-14(12(2)18)16(15)19/h7-8,17,19H,3-6,9-11H2,1-2H3.
What are the key properties of 1-[2-hydroxy-4-(4-hydroxybutoxymethyl)-3-propylphenyl]ethanone?
1-[2-hydroxy-4-(4-hydroxybutoxymethyl)-3-propylphenyl]ethanone has a molecular weight of 280.36 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-4-(4-hydroxybutoxymethyl)-3-propylphenyl]ethanone is sourced from PubChem (CID 15682684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).