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

C14H20O5 — CID 70485136

IUPAC1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
SMILESCCCc1c(OCCC(O)O)ccc(C(C)=O)c1O
InChIInChI=1S/C14H20O5/c1-3-4-11-12(19-8-7-13(16)17)6-5-10(9(2)15)14(11)18/h5-6,13,16-18H,3-4,7-8H2,1-2H3
InChIKeyILXCHQSKPXFTPD-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.63
Rot. Bonds7

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

1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone (PubChem CID 70485136) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is 1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
PubChem CID70485136
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
SMILESCCCc1c(OCCC(O)O)ccc(C(C)=O)c1O
InChIInChI=1S/C14H20O5/c1-3-4-11-12(19-8-7-13(16)17)6-5-10(9(2)15)14(11)18/h5-6,13,16-18H,3-4,7-8H2,1-2H3
InChIKeyILXCHQSKPXFTPD-UHFFFAOYSA-N
XLogP1.63
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate
CID 21294042
1-[2-hydroxy-4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-3-propylphenyl]ethanone
CID 94036703
1-(4-hexan-3-yloxy-2-hydroxy-3-propylphenyl)ethanone
CID 57258808
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid
CID 13019340
2-[4-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid
CID 13389154
1-[2-hydroxy-4-[3-(2-nitrophenoxy)propoxy]-3-propylphenyl]ethanone
CID 19851997
3-[4-acetyl-3-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]propoxy]-2-propylphenoxy]propanoic acid
CID 21286991
(E)-3-[2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid
CID 13019320
acetic acid;1-[4-[3-(2-chlorophenoxy)-2-hydroxypropoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 21247296
methyl 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 10620999
ethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]-2-propylphenoxy]butanoate
CID 19830310
1-[4-[[4-(3-bromopropyl)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 13368603

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone?
The IUPAC name of 1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone (CID 70485136) is 1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone.
What is the SMILES notation for 1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone?
The canonical SMILES for 1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone is CCCc1c(OCCC(O)O)ccc(C(C)=O)c1O.
What is the InChIKey of 1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone?
The InChIKey is ILXCHQSKPXFTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-3-4-11-12(19-8-7-13(16)17)6-5-10(9(2)15)14(11)18/h5-6,13,16-18H,3-4,7-8H2,1-2H3.
What are the key properties of 1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone?
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone has a molecular weight of 268.31 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone is sourced from PubChem (CID 70485136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).