2-[1-(3-phenylprop-1-ynoxy)ethyl]-1,3,5-tri(propan-2-yl)benzene

C26H34O — CID 85161066

IUPAC2-[1-(3-phenylprop-1-ynoxy)ethyl]-1,3,5-tri(propan-2-yl)benzene
SMILESCC(C)c1cc(C(C)C)c(C(C)OC#CCc2ccccc2)c(C(C)C)c1
InChIInChI=1S/C26H34O/c1-18(2)23-16-24(19(3)4)26(25(17-23)20(5)6)21(7)27-15-11-14-22-12-9-8-10-13-22/h8-10,12-13,16-21H,14H2,1-7H3
InChIKeyUMKPVCZDGFHAAY-UHFFFAOYSA-N
MW362.56 g/mol
LogP7.34
Rot. Bonds6

About 2-[1-(3-phenylprop-1-ynoxy)ethyl]-1,3,5-tri(propan-2-yl)benzene

2-[1-(3-phenylprop-1-ynoxy)ethyl]-1,3,5-tri(propan-2-yl)benzene (PubChem CID 85161066) has the molecular formula C26H34O and a molecular weight of 362.56 g/mol. Its IUPAC name is 2-[1-(3-phenylprop-1-ynoxy)ethyl]-1,3,5-tri(propan-2-yl)benzene.

Molecular Properties

Compound Name2-[1-(3-phenylprop-1-ynoxy)ethyl]-1,3,5-tri(propan-2-yl)benzene
PubChem CID85161066
Molecular FormulaC26H34O
Molecular Weight362.56 g/mol
Exact Mass362.26
IUPAC Name2-[1-(3-phenylprop-1-ynoxy)ethyl]-1,3,5-tri(propan-2-yl)benzene
SMILESCC(C)c1cc(C(C)C)c(C(C)OC#CCc2ccccc2)c(C(C)C)c1
InChIInChI=1S/C26H34O/c1-18(2)23-16-24(19(3)4)26(25(17-23)20(5)6)21(7)27-15-11-14-22-12-9-8-10-13-22/h8-10,12-13,16-21H,14H2,1-7H3
InChIKeyUMKPVCZDGFHAAY-UHFFFAOYSA-N
XLogP7.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.56
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(Z)-3-phenylprop-1-enoxy]ethyl]-1,3,5-tri(propan-2-yl)benzene
CID 135061019
[(Z)-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]prop-2-enyl] benzoate
CID 135062656
benzyl-[3-[benzyl-[2,4,6-tri(propan-2-yl)phenyl]phosphanyl]propyl]-[2,4,6-tri(propan-2-yl)phenyl]phosphane
CID 102041236
2-[benzyl-[4-[benzyl-[2,4,6-tri(propan-2-yl)phenyl]phosphoryl]butyl]phosphoryl]-1,3,5-tri(propan-2-yl)benzene
CID 102041247
[(1S)-1-deuterio-2-phenylethyl] 2,4,6-tri(propan-2-yl)benzoate
CID 25266136
1-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]ethanone
CID 13297027
cumene;ethylbenzene;methane
CID 159529846
triphenyl-[[2,4,6-tri(propan-2-yl)phenyl]methyl]phosphanium
CID 86735896
1-benzylsulfanyl-2-propan-2-ylbenzene
CID 54415712
2-(4-phenylphenyl)-1,3,5-tri(propan-2-yl)benzene
CID 151062491
(1R)-1-propan-2-yl-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-3,4-dihydro-2H-1-benzosiline
CID 44514589
2-[1-[(1Z)-penta-1,4-dienoxy]ethyl]-1,3,5-tri(propan-2-yl)benzene
CID 135061596

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-phenylprop-1-ynoxy)ethyl]-1,3,5-tri(propan-2-yl)benzene?
The IUPAC name of 2-[1-(3-phenylprop-1-ynoxy)ethyl]-1,3,5-tri(propan-2-yl)benzene (CID 85161066) is 2-[1-(3-phenylprop-1-ynoxy)ethyl]-1,3,5-tri(propan-2-yl)benzene.
What is the SMILES notation for 2-[1-(3-phenylprop-1-ynoxy)ethyl]-1,3,5-tri(propan-2-yl)benzene?
The canonical SMILES for 2-[1-(3-phenylprop-1-ynoxy)ethyl]-1,3,5-tri(propan-2-yl)benzene is CC(C)c1cc(C(C)C)c(C(C)OC#CCc2ccccc2)c(C(C)C)c1.
What is the InChIKey of 2-[1-(3-phenylprop-1-ynoxy)ethyl]-1,3,5-tri(propan-2-yl)benzene?
The InChIKey is UMKPVCZDGFHAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O/c1-18(2)23-16-24(19(3)4)26(25(17-23)20(5)6)21(7)27-15-11-14-22-12-9-8-10-13-22/h8-10,12-13,16-21H,14H2,1-7H3.
What are the key properties of 2-[1-(3-phenylprop-1-ynoxy)ethyl]-1,3,5-tri(propan-2-yl)benzene?
2-[1-(3-phenylprop-1-ynoxy)ethyl]-1,3,5-tri(propan-2-yl)benzene has a molecular weight of 362.56 g/mol, XLogP of 7.34, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-phenylprop-1-ynoxy)ethyl]-1,3,5-tri(propan-2-yl)benzene is sourced from PubChem (CID 85161066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).