1-[3,5-bis(3-hydroxypropoxy)phenyl]ethanone

C14H20O5 — CID 118893996

IUPAC1-[3,5-bis(3-hydroxypropoxy)phenyl]ethanone
SMILESCC(=O)c1cc(OCCCO)cc(OCCCO)c1
InChIInChI=1S/C14H20O5/c1-11(17)12-8-13(18-6-2-4-15)10-14(9-12)19-7-3-5-16/h8-10,15-16H,2-7H2,1H3
InChIKeyXUFDYQLFPHMZLY-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.41
Rot. Bonds9

About 1-[3,5-bis(3-hydroxypropoxy)phenyl]ethanone

1-[3,5-bis(3-hydroxypropoxy)phenyl]ethanone (PubChem CID 118893996) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is 1-[3,5-bis(3-hydroxypropoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3,5-bis(3-hydroxypropoxy)phenyl]ethanone
PubChem CID118893996
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name1-[3,5-bis(3-hydroxypropoxy)phenyl]ethanone
SMILESCC(=O)c1cc(OCCCO)cc(OCCCO)c1
InChIInChI=1S/C14H20O5/c1-11(17)12-8-13(18-6-2-4-15)10-14(9-12)19-7-3-5-16/h8-10,15-16H,2-7H2,1H3
InChIKeyXUFDYQLFPHMZLY-UHFFFAOYSA-N
XLogP1.41
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-di(pentadecoxy)phenyl]ethanone
CID 70379796
1-[3-acetyl-5-[2-[2-[2-(3,5-diacetylphenoxy)ethoxy]ethoxy]ethoxy]phenyl]ethanone
CID 176917432
1-[3-acetyl-5-(2-aminoethoxy)phenyl]ethanone
CID 160658832
1-[3-amino-5-(2-methoxyethoxy)phenyl]ethanone
CID 88985945
1-[3-methoxy-5-(methoxymethoxy)phenyl]ethanone
CID 23439770
1-(3,5-dimethoxyphenyl)ethanone;ethane
CID 142226820
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
1-[4-[6-[3-[6-(4-acetylphenoxy)hexoxy]phenoxy]hexoxy]phenyl]ethanone
CID 23520521
1-[3-(3-chloropropoxy)phenyl]ethanone
CID 14348752
1-[3-butoxy-5-(2-phenylethyl)phenyl]ethanone
CID 122643065
1-[3-(4-methoxybutoxy)phenyl]ethanone
CID 57239152
1-[3-ethoxy-5-(trifluoromethoxy)phenyl]ethanone
CID 164895664

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(3-hydroxypropoxy)phenyl]ethanone?
The IUPAC name of 1-[3,5-bis(3-hydroxypropoxy)phenyl]ethanone (CID 118893996) is 1-[3,5-bis(3-hydroxypropoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3,5-bis(3-hydroxypropoxy)phenyl]ethanone?
The canonical SMILES for 1-[3,5-bis(3-hydroxypropoxy)phenyl]ethanone is CC(=O)c1cc(OCCCO)cc(OCCCO)c1.
What is the InChIKey of 1-[3,5-bis(3-hydroxypropoxy)phenyl]ethanone?
The InChIKey is XUFDYQLFPHMZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-11(17)12-8-13(18-6-2-4-15)10-14(9-12)19-7-3-5-16/h8-10,15-16H,2-7H2,1H3.
What are the key properties of 1-[3,5-bis(3-hydroxypropoxy)phenyl]ethanone?
1-[3,5-bis(3-hydroxypropoxy)phenyl]ethanone has a molecular weight of 268.31 g/mol, XLogP of 1.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(3-hydroxypropoxy)phenyl]ethanone is sourced from PubChem (CID 118893996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).