2-[3-(oxan-2-yloxy)prop-1-ynyl]-4,5-di(propan-2-yloxy)phenol

C20H28O5 — CID 42611577

IUPAC2-[3-(oxan-2-yloxy)prop-1-ynyl]-4,5-di(propan-2-yloxy)phenol
SMILESCC(C)Oc1cc(O)c(C#CCOC2CCCCO2)cc1OC(C)C
InChIInChI=1S/C20H28O5/c1-14(2)24-18-12-16(17(21)13-19(18)25-15(3)4)8-7-11-23-20-9-5-6-10-22-20/h12-15,20-21H,5-6,9-11H2,1-4H3
InChIKeyYTAYUSOSQGETGT-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.86
Rot. Bonds6

About 2-[3-(oxan-2-yloxy)prop-1-ynyl]-4,5-di(propan-2-yloxy)phenol

2-[3-(oxan-2-yloxy)prop-1-ynyl]-4,5-di(propan-2-yloxy)phenol (PubChem CID 42611577) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is 2-[3-(oxan-2-yloxy)prop-1-ynyl]-4,5-di(propan-2-yloxy)phenol.

Molecular Properties

Compound Name2-[3-(oxan-2-yloxy)prop-1-ynyl]-4,5-di(propan-2-yloxy)phenol
PubChem CID42611577
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name2-[3-(oxan-2-yloxy)prop-1-ynyl]-4,5-di(propan-2-yloxy)phenol
SMILESCC(C)Oc1cc(O)c(C#CCOC2CCCCO2)cc1OC(C)C
InChIInChI=1S/C20H28O5/c1-14(2)24-18-12-16(17(21)13-19(18)25-15(3)4)8-7-11-23-20-9-5-6-10-22-20/h12-15,20-21H,5-6,9-11H2,1-4H3
InChIKeyYTAYUSOSQGETGT-UHFFFAOYSA-N
XLogP3.86
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(5-chloro-2-methoxyphenyl)prop-2-ynoxy]oxane
CID 146002899
2-(3-naphthalen-1-ylprop-2-ynoxy)oxane
CID 146003722
[2-[3-(oxan-2-yloxy)prop-1-ynyl]phenyl]methanol
CID 15647828
2-[3-(3-ethylphenyl)prop-2-ynoxy]oxane
CID 59407658
2-(3-phenylprop-2-ynoxy)oxane
CID 11665682
4-[3-(oxan-2-yloxy)prop-1-ynyl]benzonitrile
CID 166449331
2-ethyl-6-[3-(oxan-2-yloxy)prop-1-ynyl]pyridine
CID 155226523
2-[3-(4-fluoro-3-methylphenyl)prop-2-ynoxy]oxane
CID 59407505
2-[3-(4-chloro-3-methylphenyl)prop-2-ynoxy]oxane
CID 146002992
4-(oxan-2-yloxy)-1-(3,4,5-trimethoxyphenyl)but-2-yn-1-one
CID 10914609
2-[3-(oxan-2-yloxy)prop-1-ynyl]-3-(trifluoromethylsulfanyl)-1-benzofuran-7-ol
CID 178148094
2-(4-ethoxybut-2-ynoxy)oxane
CID 68529463

Frequently Asked Questions

What is the IUPAC name of 2-[3-(oxan-2-yloxy)prop-1-ynyl]-4,5-di(propan-2-yloxy)phenol?
The IUPAC name of 2-[3-(oxan-2-yloxy)prop-1-ynyl]-4,5-di(propan-2-yloxy)phenol (CID 42611577) is 2-[3-(oxan-2-yloxy)prop-1-ynyl]-4,5-di(propan-2-yloxy)phenol.
What is the SMILES notation for 2-[3-(oxan-2-yloxy)prop-1-ynyl]-4,5-di(propan-2-yloxy)phenol?
The canonical SMILES for 2-[3-(oxan-2-yloxy)prop-1-ynyl]-4,5-di(propan-2-yloxy)phenol is CC(C)Oc1cc(O)c(C#CCOC2CCCCO2)cc1OC(C)C.
What is the InChIKey of 2-[3-(oxan-2-yloxy)prop-1-ynyl]-4,5-di(propan-2-yloxy)phenol?
The InChIKey is YTAYUSOSQGETGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O5/c1-14(2)24-18-12-16(17(21)13-19(18)25-15(3)4)8-7-11-23-20-9-5-6-10-22-20/h12-15,20-21H,5-6,9-11H2,1-4H3.
What are the key properties of 2-[3-(oxan-2-yloxy)prop-1-ynyl]-4,5-di(propan-2-yloxy)phenol?
2-[3-(oxan-2-yloxy)prop-1-ynyl]-4,5-di(propan-2-yloxy)phenol has a molecular weight of 348.44 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(oxan-2-yloxy)prop-1-ynyl]-4,5-di(propan-2-yloxy)phenol is sourced from PubChem (CID 42611577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).