3-[3-(3-hydroxypropoxy)-5-(4-propylcyclohexyl)phenoxy]propan-1-ol

C21H34O4 — CID 90245291

IUPAC3-[3-(3-hydroxypropoxy)-5-(4-propylcyclohexyl)phenoxy]propan-1-ol
SMILESCCCC1CCC(c2cc(OCCCO)cc(OCCCO)c2)CC1
InChIInChI=1S/C21H34O4/c1-2-5-17-6-8-18(9-7-17)19-14-20(24-12-3-10-22)16-21(15-19)25-13-4-11-23/h14-18,22-23H,2-13H2,1H3
InChIKeyHICNWLBSAYZKBO-UHFFFAOYSA-N
MW350.50 g/mol
LogP4.28
Rot. Bonds11

About 3-[3-(3-hydroxypropoxy)-5-(4-propylcyclohexyl)phenoxy]propan-1-ol

3-[3-(3-hydroxypropoxy)-5-(4-propylcyclohexyl)phenoxy]propan-1-ol (PubChem CID 90245291) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is 3-[3-(3-hydroxypropoxy)-5-(4-propylcyclohexyl)phenoxy]propan-1-ol.

Molecular Properties

Compound Name3-[3-(3-hydroxypropoxy)-5-(4-propylcyclohexyl)phenoxy]propan-1-ol
PubChem CID90245291
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name3-[3-(3-hydroxypropoxy)-5-(4-propylcyclohexyl)phenoxy]propan-1-ol
SMILESCCCC1CCC(c2cc(OCCCO)cc(OCCCO)c2)CC1
InChIInChI=1S/C21H34O4/c1-2-5-17-6-8-18(9-7-17)19-14-20(24-12-3-10-22)16-21(15-19)25-13-4-11-23/h14-18,22-23H,2-13H2,1H3
InChIKeyHICNWLBSAYZKBO-UHFFFAOYSA-N
XLogP4.28
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.28
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

6-[4-(4-propylcyclohexyl)phenoxy]hexan-1-ol
CID 67066834
1,3-dibutoxy-5-cyclopropylbenzene
CID 118425724
4-[4-(4-pentylcyclohexyl)cyclohexyl]phenol;3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]propan-1-ol
CID 159280590
dichloro-[3-[4-(4-propylcyclohexyl)phenoxy]propyl]silane
CID 123271377
2-[3-(2-methoxyethoxy)-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 145275825
1-(6-phenoxyhexoxy)-4-(4-propylcyclohexyl)benzene
CID 102047471
2-heptoxy-6-(4-propylcyclohexyl)naphthalene
CID 20500463
1-(2-methoxyethoxy)-4-(4-propylcyclohexyl)benzene
CID 21043309
1-butoxy-4-[3-(4-propylcyclohexyl)propoxy]benzene
CID 19739002
8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]octan-1-ol
CID 154928109
1,9-bis[4-(4-butoxyphenyl)cyclohexyl]nonan-5-one
CID 70444369
1-(4-propylcyclohexyl)-4-[4-(4-propylcyclohexyl)phenoxy]benzene
CID 19700194

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-hydroxypropoxy)-5-(4-propylcyclohexyl)phenoxy]propan-1-ol?
The IUPAC name of 3-[3-(3-hydroxypropoxy)-5-(4-propylcyclohexyl)phenoxy]propan-1-ol (CID 90245291) is 3-[3-(3-hydroxypropoxy)-5-(4-propylcyclohexyl)phenoxy]propan-1-ol.
What is the SMILES notation for 3-[3-(3-hydroxypropoxy)-5-(4-propylcyclohexyl)phenoxy]propan-1-ol?
The canonical SMILES for 3-[3-(3-hydroxypropoxy)-5-(4-propylcyclohexyl)phenoxy]propan-1-ol is CCCC1CCC(c2cc(OCCCO)cc(OCCCO)c2)CC1.
What is the InChIKey of 3-[3-(3-hydroxypropoxy)-5-(4-propylcyclohexyl)phenoxy]propan-1-ol?
The InChIKey is HICNWLBSAYZKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4/c1-2-5-17-6-8-18(9-7-17)19-14-20(24-12-3-10-22)16-21(15-19)25-13-4-11-23/h14-18,22-23H,2-13H2,1H3.
What are the key properties of 3-[3-(3-hydroxypropoxy)-5-(4-propylcyclohexyl)phenoxy]propan-1-ol?
3-[3-(3-hydroxypropoxy)-5-(4-propylcyclohexyl)phenoxy]propan-1-ol has a molecular weight of 350.50 g/mol, XLogP of 4.28, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-hydroxypropoxy)-5-(4-propylcyclohexyl)phenoxy]propan-1-ol is sourced from PubChem (CID 90245291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).