1-butoxy-3-[4-(1-hydroxypropyl)phenoxy]propan-2-ol

C16H26O4 — CID 107263390

IUPAC1-butoxy-3-[4-(1-hydroxypropyl)phenoxy]propan-2-ol
SMILESCCCCOCC(O)COc1ccc(C(O)CC)cc1
InChIInChI=1S/C16H26O4/c1-3-5-10-19-11-14(17)12-20-15-8-6-13(7-9-15)16(18)4-2/h6-9,14,16-18H,3-5,10-12H2,1-2H3
InChIKeyQWHRSRUCPKUSGN-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.69
Rot. Bonds10

About 1-butoxy-3-[4-(1-hydroxypropyl)phenoxy]propan-2-ol

1-butoxy-3-[4-(1-hydroxypropyl)phenoxy]propan-2-ol (PubChem CID 107263390) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 1-butoxy-3-[4-(1-hydroxypropyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-butoxy-3-[4-(1-hydroxypropyl)phenoxy]propan-2-ol
PubChem CID107263390
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name1-butoxy-3-[4-(1-hydroxypropyl)phenoxy]propan-2-ol
SMILESCCCCOCC(O)COc1ccc(C(O)CC)cc1
InChIInChI=1S/C16H26O4/c1-3-5-10-19-11-14(17)12-20-15-8-6-13(7-9-15)16(18)4-2/h6-9,14,16-18H,3-5,10-12H2,1-2H3
InChIKeyQWHRSRUCPKUSGN-UHFFFAOYSA-N
XLogP2.69
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.69
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-(4-butoxyphenyl)propan-1-ol
CID 19979001
(2R)-1-butoxy-3-phenoxypropan-2-ol
CID 36688222
1-[4-(1-hydroxypropyl)phenoxy]butan-2-ol
CID 60887102
4-[3-(4-decoxyphenoxy)-2-hydroxypropoxy]butan-1-ol
CID 10960272
1-butoxy-3-[3-[(1R)-1-hydroxyethyl]phenoxy]propan-2-ol
CID 107263420
1-butoxy-3-[4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol
CID 107262271
1-butoxy-3-[4-(1-hydroxyethyl)-2-methoxyphenoxy]propan-2-ol
CID 107263386
(1R,6R)-1,6-bis(4-butoxyphenyl)hexane-1,6-diol
CID 7452438
(1S)-1-[4-(2-methylpentoxy)phenyl]propan-1-ol
CID 55189541
(1R)-1-[4-(3-phenoxypropoxy)phenyl]propan-1-ol
CID 63365592
1-octoxy-3-[4-(oxan-4-yl)phenoxy]propan-2-ol
CID 20648308
(1S)-1-[4-(ethoxymethoxy)phenyl]propan-1-ol
CID 79005366

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-[4-(1-hydroxypropyl)phenoxy]propan-2-ol?
The IUPAC name of 1-butoxy-3-[4-(1-hydroxypropyl)phenoxy]propan-2-ol (CID 107263390) is 1-butoxy-3-[4-(1-hydroxypropyl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-butoxy-3-[4-(1-hydroxypropyl)phenoxy]propan-2-ol?
The canonical SMILES for 1-butoxy-3-[4-(1-hydroxypropyl)phenoxy]propan-2-ol is CCCCOCC(O)COc1ccc(C(O)CC)cc1.
What is the InChIKey of 1-butoxy-3-[4-(1-hydroxypropyl)phenoxy]propan-2-ol?
The InChIKey is QWHRSRUCPKUSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-3-5-10-19-11-14(17)12-20-15-8-6-13(7-9-15)16(18)4-2/h6-9,14,16-18H,3-5,10-12H2,1-2H3.
What are the key properties of 1-butoxy-3-[4-(1-hydroxypropyl)phenoxy]propan-2-ol?
1-butoxy-3-[4-(1-hydroxypropyl)phenoxy]propan-2-ol has a molecular weight of 282.38 g/mol, XLogP of 2.69, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-[4-(1-hydroxypropyl)phenoxy]propan-2-ol is sourced from PubChem (CID 107263390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).