2-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol;prop-1-yne

C25H34O2 — CID 162008695

IUPAC2-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol;prop-1-yne
SMILESC#CC.CCCc1ccc(CCc2ccc(CCC(CO)CO)cc2)cc1
InChIInChI=1S/C22H30O2.C3H4/c1-2-3-18-4-6-19(7-5-18)8-9-20-10-12-21(13-11-20)14-15-22(16-23)17-24;1-3-2/h4-7,10-13,22-24H,2-3,8-9,14-17H2,1H3;1H,2H3
InChIKeyYTEGLUDVHGYKNJ-UHFFFAOYSA-N
MW366.55 g/mol
LogP4.60
Rot. Bonds10

About 2-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol;prop-1-yne

2-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol;prop-1-yne (PubChem CID 162008695) has the molecular formula C25H34O2 and a molecular weight of 366.55 g/mol. Its IUPAC name is 2-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol;prop-1-yne.

Molecular Properties

Compound Name2-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol;prop-1-yne
PubChem CID162008695
Molecular FormulaC25H34O2
Molecular Weight366.55 g/mol
Exact Mass366.26
IUPAC Name2-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol;prop-1-yne
SMILESC#CC.CCCc1ccc(CCc2ccc(CCC(CO)CO)cc2)cc1
InChIInChI=1S/C22H30O2.C3H4/c1-2-3-18-4-6-19(7-5-18)8-9-20-10-12-21(13-11-20)14-15-22(16-23)17-24;1-3-2/h4-7,10-13,22-24H,2-3,8-9,14-17H2,1H3;1H,2H3
InChIKeyYTEGLUDVHGYKNJ-UHFFFAOYSA-N
XLogP4.60
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol
CID 130315848
2-[2-(4-methylsulfonylphenyl)ethyl]propane-1,3-diol
CID 83926331
2-(aminomethyl)-4-(4-aminophenyl)butan-1-ol
CID 112718038
1-but-3-ynyl-4-propylbenzene
CID 57182536
2-[2-[4-(5-methyl-4-propylcyclohexa-1,3-dien-1-yl)phenyl]ethyl]propane-1,3-diol
CID 90245363
1-amino-4-(4-propylphenyl)butan-2-ol
CID 83921571
molecular hydrogen;1-propyl-4-prop-2-ynylbenzene
CID 153330140
2-[2-(3-propan-2-yl-4-propoxyphenyl)ethyl]propane-1,3-diol
CID 83935115
2-[2-[4-(2-fluorophenyl)phenyl]ethyl]propane-1,3-diol
CID 145126379
2-(ethoxymethyl)-4-phenylbutan-1-ol
CID 174416866
4-(4-propylphenyl)butan-1-ol
CID 10511962
2-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propane-1,3-diol
CID 83931756

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol;prop-1-yne?
The IUPAC name of 2-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol;prop-1-yne (CID 162008695) is 2-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol;prop-1-yne.
What is the SMILES notation for 2-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol;prop-1-yne?
The canonical SMILES for 2-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol;prop-1-yne is C#CC.CCCc1ccc(CCc2ccc(CCC(CO)CO)cc2)cc1.
What is the InChIKey of 2-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol;prop-1-yne?
The InChIKey is YTEGLUDVHGYKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2.C3H4/c1-2-3-18-4-6-19(7-5-18)8-9-20-10-12-21(13-11-20)14-15-22(16-23)17-24;1-3-2/h4-7,10-13,22-24H,2-3,8-9,14-17H2,1H3;1H,2H3.
What are the key properties of 2-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol;prop-1-yne?
2-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol;prop-1-yne has a molecular weight of 366.55 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol;prop-1-yne is sourced from PubChem (CID 162008695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).