3-[2-(3-methoxypropoxy)phenyl]prop-2-yn-1-ol

C13H16O3 — CID 60925452

IUPAC3-[2-(3-methoxypropoxy)phenyl]prop-2-yn-1-ol
SMILESCOCCCOc1ccccc1C#CCO
InChIInChI=1S/C13H16O3/c1-15-10-5-11-16-13-8-3-2-6-12(13)7-4-9-14/h2-3,6,8,14H,5,9-11H2,1H3
InChIKeyGXLVWVCDKCYWHU-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.45
Rot. Bonds5

About 3-[2-(3-methoxypropoxy)phenyl]prop-2-yn-1-ol

3-[2-(3-methoxypropoxy)phenyl]prop-2-yn-1-ol (PubChem CID 60925452) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-[2-(3-methoxypropoxy)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-(3-methoxypropoxy)phenyl]prop-2-yn-1-ol
PubChem CID60925452
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name3-[2-(3-methoxypropoxy)phenyl]prop-2-yn-1-ol
SMILESCOCCCOc1ccccc1C#CCO
InChIInChI=1S/C13H16O3/c1-15-10-5-11-16-13-8-3-2-6-12(13)7-4-9-14/h2-3,6,8,14H,5,9-11H2,1H3
InChIKeyGXLVWVCDKCYWHU-UHFFFAOYSA-N
XLogP1.45
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-phenoxypropoxy)phenyl]prop-2-yn-1-ol
CID 62936966
3-[2-[2-(3-methoxypropoxy)ethoxy]phenyl]prop-2-yn-1-amine
CID 103181830
3-[5-fluoro-2-[3-(2-methoxyethoxy)propoxy]phenyl]prop-2-yn-1-ol
CID 103411388
3-[2-(2-propan-2-ylsulfonylethoxy)phenyl]prop-2-yn-1-ol
CID 106728135
3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-yn-1-ol
CID 82891901
3-[2-(2-pyridin-4-ylethoxy)phenyl]prop-2-yn-1-ol
CID 60890550
3-[2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]prop-2-yn-1-ol
CID 114530828
ethane;3-[2-(3-hydroxyprop-1-ynyl)phenyl]prop-2-yn-1-ol
CID 142610234
3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methylphenyl]prop-2-yn-1-ol
CID 170966287
2-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
CID 62986078
3-[2-[(6-methyl-2-pyridinyl)methoxy]phenyl]prop-2-yn-1-ol
CID 79261399
methyl 4-(3-hydroxyprop-1-ynyl)-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 174206890

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methoxypropoxy)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-(3-methoxypropoxy)phenyl]prop-2-yn-1-ol (CID 60925452) is 3-[2-(3-methoxypropoxy)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-(3-methoxypropoxy)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-(3-methoxypropoxy)phenyl]prop-2-yn-1-ol is COCCCOc1ccccc1C#CCO.
What is the InChIKey of 3-[2-(3-methoxypropoxy)phenyl]prop-2-yn-1-ol?
The InChIKey is GXLVWVCDKCYWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-15-10-5-11-16-13-8-3-2-6-12(13)7-4-9-14/h2-3,6,8,14H,5,9-11H2,1H3.
What are the key properties of 3-[2-(3-methoxypropoxy)phenyl]prop-2-yn-1-ol?
3-[2-(3-methoxypropoxy)phenyl]prop-2-yn-1-ol has a molecular weight of 220.27 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methoxypropoxy)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 60925452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).