2-[4-(oxan-2-yloxy)phenyl]-1-[4-(4-propylcyclohexyl)cyclohexyl]but-3-yn-2-ol

C30H44O3 — CID 89040730

IUPAC2-[4-(oxan-2-yloxy)phenyl]-1-[4-(4-propylcyclohexyl)cyclohexyl]but-3-yn-2-ol
SMILESC#CC(O)(CC1CCC(C2CCC(CCC)CC2)CC1)c1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C30H44O3/c1-3-7-23-9-13-25(14-10-23)26-15-11-24(12-16-26)22-30(31,4-2)27-17-19-28(20-18-27)33-29-8-5-6-21-32-29/h2,17-20,23-26,29,31H,3,5-16,21-22H2,1H3
InChIKeyJWJLOZKPWNIYIK-UHFFFAOYSA-N
MW452.68 g/mol
LogP7.22
Rot. Bonds8

About 2-[4-(oxan-2-yloxy)phenyl]-1-[4-(4-propylcyclohexyl)cyclohexyl]but-3-yn-2-ol

2-[4-(oxan-2-yloxy)phenyl]-1-[4-(4-propylcyclohexyl)cyclohexyl]but-3-yn-2-ol (PubChem CID 89040730) has the molecular formula C30H44O3 and a molecular weight of 452.68 g/mol. Its IUPAC name is 2-[4-(oxan-2-yloxy)phenyl]-1-[4-(4-propylcyclohexyl)cyclohexyl]but-3-yn-2-ol.

Molecular Properties

Compound Name2-[4-(oxan-2-yloxy)phenyl]-1-[4-(4-propylcyclohexyl)cyclohexyl]but-3-yn-2-ol
PubChem CID89040730
Molecular FormulaC30H44O3
Molecular Weight452.68 g/mol
Exact Mass452.33
IUPAC Name2-[4-(oxan-2-yloxy)phenyl]-1-[4-(4-propylcyclohexyl)cyclohexyl]but-3-yn-2-ol
SMILESC#CC(O)(CC1CCC(C2CCC(CCC)CC2)CC1)c1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C30H44O3/c1-3-7-23-9-13-25(14-10-23)26-15-11-24(12-16-26)22-30(31,4-2)27-17-19-28(20-18-27)33-29-8-5-6-21-32-29/h2,17-20,23-26,29,31H,3,5-16,21-22H2,1H3
InChIKeyJWJLOZKPWNIYIK-UHFFFAOYSA-N
XLogP7.22
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1,1-bis[4-(oxan-2-yloxy)phenyl]ethyl]phenol
CID 170406702
2-[4-[1-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]ethyl]phenoxy]oxane
CID 59724389
2-[4-[(E)-4-[4-(oxan-2-yloxy)phenyl]hex-3-en-3-yl]phenoxy]oxane
CID 11339567
2-[1-ethynyl-4-(4-propylcyclohexyl)cyclohexyl]oxyoxane
CID 59309304
4-(oxan-2-yloxy)phenol
CID 11745519
2,3-dimethylbutane-2,3-diol;[4-(oxan-2-yloxy)phenoxy]boronic acid
CID 175556774
ethyl 2-[4-(oxan-2-yloxy)phenyl]-2-oxoacetate
CID 24722283
N-tert-butyl-1-[4-(oxan-2-yloxy)phenyl]propan-1-imine oxide
CID 154059457
4-(oxan-2-yloxy)benzoic acid
CID 11183645
trimethyl-[4-(oxan-2-yloxy)phenyl]stannane
CID 11537422
CID 168763543
CID 168763543
triethoxy-[4-(oxan-2-yloxy)phenyl]silane
CID 71105884

Frequently Asked Questions

What is the IUPAC name of 2-[4-(oxan-2-yloxy)phenyl]-1-[4-(4-propylcyclohexyl)cyclohexyl]but-3-yn-2-ol?
The IUPAC name of 2-[4-(oxan-2-yloxy)phenyl]-1-[4-(4-propylcyclohexyl)cyclohexyl]but-3-yn-2-ol (CID 89040730) is 2-[4-(oxan-2-yloxy)phenyl]-1-[4-(4-propylcyclohexyl)cyclohexyl]but-3-yn-2-ol.
What is the SMILES notation for 2-[4-(oxan-2-yloxy)phenyl]-1-[4-(4-propylcyclohexyl)cyclohexyl]but-3-yn-2-ol?
The canonical SMILES for 2-[4-(oxan-2-yloxy)phenyl]-1-[4-(4-propylcyclohexyl)cyclohexyl]but-3-yn-2-ol is C#CC(O)(CC1CCC(C2CCC(CCC)CC2)CC1)c1ccc(OC2CCCCO2)cc1.
What is the InChIKey of 2-[4-(oxan-2-yloxy)phenyl]-1-[4-(4-propylcyclohexyl)cyclohexyl]but-3-yn-2-ol?
The InChIKey is JWJLOZKPWNIYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O3/c1-3-7-23-9-13-25(14-10-23)26-15-11-24(12-16-26)22-30(31,4-2)27-17-19-28(20-18-27)33-29-8-5-6-21-32-29/h2,17-20,23-26,29,31H,3,5-16,21-22H2,1H3.
What are the key properties of 2-[4-(oxan-2-yloxy)phenyl]-1-[4-(4-propylcyclohexyl)cyclohexyl]but-3-yn-2-ol?
2-[4-(oxan-2-yloxy)phenyl]-1-[4-(4-propylcyclohexyl)cyclohexyl]but-3-yn-2-ol has a molecular weight of 452.68 g/mol, XLogP of 7.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(oxan-2-yloxy)phenyl]-1-[4-(4-propylcyclohexyl)cyclohexyl]but-3-yn-2-ol is sourced from PubChem (CID 89040730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).