1-[3-(hydroxymethyl)-5-octoxyphenoxy]heptan-2-one

C22H36O4 — CID 59029684

IUPAC1-[3-(hydroxymethyl)-5-octoxyphenoxy]heptan-2-one
SMILESCCCCCCCCOc1cc(CO)cc(OCC(=O)CCCCC)c1
InChIInChI=1S/C22H36O4/c1-3-5-7-8-9-11-13-25-21-14-19(17-23)15-22(16-21)26-18-20(24)12-10-6-4-2/h14-16,23H,3-13,17-18H2,1-2H3
InChIKeyQDLVOLBATTXQNF-UHFFFAOYSA-N
MW364.53 g/mol
LogP5.45
Rot. Bonds16

About 1-[3-(hydroxymethyl)-5-octoxyphenoxy]heptan-2-one

1-[3-(hydroxymethyl)-5-octoxyphenoxy]heptan-2-one (PubChem CID 59029684) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)-5-octoxyphenoxy]heptan-2-one.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)-5-octoxyphenoxy]heptan-2-one
PubChem CID59029684
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name1-[3-(hydroxymethyl)-5-octoxyphenoxy]heptan-2-one
SMILESCCCCCCCCOc1cc(CO)cc(OCC(=O)CCCCC)c1
InChIInChI=1S/C22H36O4/c1-3-5-7-8-9-11-13-25-21-14-19(17-23)15-22(16-21)26-18-20(24)12-10-6-4-2/h14-16,23H,3-13,17-18H2,1-2H3
InChIKeyQDLVOLBATTXQNF-UHFFFAOYSA-N
XLogP5.45
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dipentoxyphenyl)methanol
CID 121005447
[3-(hydroxymethyl)-5-tetradecoxyphenyl]methanol
CID 67507886
(3-docosoxy-5-methoxyphenyl)methanol
CID 155440608
[3-(hydroxymethyl)-5-pentoxyphenyl]methanol;propane
CID 169256035
3-(hydroxymethyl)-5-octoxyphenol
CID 59029723
tert-butyl 7-[3,5-bis(hydroxymethyl)phenoxy]heptanoate
CID 168730127
2-[3-[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxyethoxy]-5-(hydroxymethyl)phenoxy]ethyl (9Z,13Z)-nonadeca-9,13-dienoate
CID 139438405
1-(chloromethyl)-3,5-di(nonoxy)benzene
CID 69306580
2-[3-decoxy-5-(hydroxymethyl)phenyl]acetonitrile
CID 90344302
6-[3-(6-dodecanoyloxyhexoxy)-5-(methylaminomethyl)phenoxy]hexyl dodecanoate
CID 144696098
1-butyl-3,5-di(octacosoxy)benzene
CID 91381222
1-butyl-3,5-di(undecoxy)benzene
CID 173166651

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)-5-octoxyphenoxy]heptan-2-one?
The IUPAC name of 1-[3-(hydroxymethyl)-5-octoxyphenoxy]heptan-2-one (CID 59029684) is 1-[3-(hydroxymethyl)-5-octoxyphenoxy]heptan-2-one.
What is the SMILES notation for 1-[3-(hydroxymethyl)-5-octoxyphenoxy]heptan-2-one?
The canonical SMILES for 1-[3-(hydroxymethyl)-5-octoxyphenoxy]heptan-2-one is CCCCCCCCOc1cc(CO)cc(OCC(=O)CCCCC)c1.
What is the InChIKey of 1-[3-(hydroxymethyl)-5-octoxyphenoxy]heptan-2-one?
The InChIKey is QDLVOLBATTXQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-3-5-7-8-9-11-13-25-21-14-19(17-23)15-22(16-21)26-18-20(24)12-10-6-4-2/h14-16,23H,3-13,17-18H2,1-2H3.
What are the key properties of 1-[3-(hydroxymethyl)-5-octoxyphenoxy]heptan-2-one?
1-[3-(hydroxymethyl)-5-octoxyphenoxy]heptan-2-one has a molecular weight of 364.53 g/mol, XLogP of 5.45, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)-5-octoxyphenoxy]heptan-2-one is sourced from PubChem (CID 59029684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).