1-octoxy-3-[4-(oxan-4-yl)phenoxy]propan-2-ol

C22H36O4 — CID 20648308

IUPAC1-octoxy-3-[4-(oxan-4-yl)phenoxy]propan-2-ol
SMILESCCCCCCCCOCC(O)COc1ccc(C2CCOCC2)cc1
InChIInChI=1S/C22H36O4/c1-2-3-4-5-6-7-14-25-17-21(23)18-26-22-10-8-19(9-11-22)20-12-15-24-16-13-20/h8-11,20-21,23H,2-7,12-18H2,1H3
InChIKeyMBSGLGNAANEDPD-UHFFFAOYSA-N
MW364.53 g/mol
LogP4.70
Rot. Bonds13

About 1-octoxy-3-[4-(oxan-4-yl)phenoxy]propan-2-ol

1-octoxy-3-[4-(oxan-4-yl)phenoxy]propan-2-ol (PubChem CID 20648308) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is 1-octoxy-3-[4-(oxan-4-yl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-octoxy-3-[4-(oxan-4-yl)phenoxy]propan-2-ol
PubChem CID20648308
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name1-octoxy-3-[4-(oxan-4-yl)phenoxy]propan-2-ol
SMILESCCCCCCCCOCC(O)COc1ccc(C2CCOCC2)cc1
InChIInChI=1S/C22H36O4/c1-2-3-4-5-6-7-14-25-17-21(23)18-26-22-10-8-19(9-11-22)20-12-15-24-16-13-20/h8-11,20-21,23H,2-7,12-18H2,1H3
InChIKeyMBSGLGNAANEDPD-UHFFFAOYSA-N
XLogP4.70
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.70
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

4-[3-(4-decoxyphenoxy)-2-hydroxypropoxy]butan-1-ol
CID 10960272
(2R)-1-butoxy-3-phenoxypropan-2-ol
CID 36688222
1-butoxy-3-[4-(1-hydroxypropyl)phenoxy]propan-2-ol
CID 107263390
3-(2-hydroxy-3-tetradecoxypropoxy)phenol
CID 154641775
1,3-bis[4-[(4-decoxyphenyl)diazenyl]phenoxy]propan-2-ol
CID 101214976
1-cyclohexyl-4-heptoxybenzene
CID 56628106
5-(2-hydroxy-3-tridecoxypropoxy)-2-methylphenol
CID 59445639
1-butoxy-3-[4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol
CID 107262271
4-(4-octoxyphenyl)piperidine
CID 90176821
4-(4-heptoxyphenyl)cyclohexan-1-one
CID 71477093
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139

Frequently Asked Questions

What is the IUPAC name of 1-octoxy-3-[4-(oxan-4-yl)phenoxy]propan-2-ol?
The IUPAC name of 1-octoxy-3-[4-(oxan-4-yl)phenoxy]propan-2-ol (CID 20648308) is 1-octoxy-3-[4-(oxan-4-yl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-octoxy-3-[4-(oxan-4-yl)phenoxy]propan-2-ol?
The canonical SMILES for 1-octoxy-3-[4-(oxan-4-yl)phenoxy]propan-2-ol is CCCCCCCCOCC(O)COc1ccc(C2CCOCC2)cc1.
What is the InChIKey of 1-octoxy-3-[4-(oxan-4-yl)phenoxy]propan-2-ol?
The InChIKey is MBSGLGNAANEDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-2-3-4-5-6-7-14-25-17-21(23)18-26-22-10-8-19(9-11-22)20-12-15-24-16-13-20/h8-11,20-21,23H,2-7,12-18H2,1H3.
What are the key properties of 1-octoxy-3-[4-(oxan-4-yl)phenoxy]propan-2-ol?
1-octoxy-3-[4-(oxan-4-yl)phenoxy]propan-2-ol has a molecular weight of 364.53 g/mol, XLogP of 4.70, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octoxy-3-[4-(oxan-4-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 20648308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).