3-(3,4-diethoxyphenyl)prop-2-yn-1-ol

C13H16O3 — CID 60799677

IUPAC3-(3,4-diethoxyphenyl)prop-2-yn-1-ol
SMILESCCOc1ccc(C#CCO)cc1OCC
InChIInChI=1S/C13H16O3/c1-3-15-12-8-7-11(6-5-9-14)10-13(12)16-4-2/h7-8,10,14H,3-4,9H2,1-2H3
InChIKeyTUXRVAGPYWRLKE-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.83
Rot. Bonds4

About 3-(3,4-diethoxyphenyl)prop-2-yn-1-ol

3-(3,4-diethoxyphenyl)prop-2-yn-1-ol (PubChem CID 60799677) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-(3,4-diethoxyphenyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name3-(3,4-diethoxyphenyl)prop-2-yn-1-ol
PubChem CID60799677
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name3-(3,4-diethoxyphenyl)prop-2-yn-1-ol
SMILESCCOc1ccc(C#CCO)cc1OCC
InChIInChI=1S/C13H16O3/c1-3-15-12-8-7-11(6-5-9-14)10-13(12)16-4-2/h7-8,10,14H,3-4,9H2,1-2H3
InChIKeyTUXRVAGPYWRLKE-UHFFFAOYSA-N
XLogP1.83
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.83
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

3-[4-(2-ethoxyethoxy)-3-methylphenyl]prop-2-yn-1-ol
CID 63214275
3-(4-methoxy-3-methylphenyl)prop-2-yn-1-ol
CID 60799682
3-(3-methyl-4-nonoxyphenyl)prop-2-yn-1-ol
CID 63418820
3-(4-fluoro-3-pentoxyphenyl)prop-2-yn-1-ol
CID 114675177
3-[3-methyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]prop-2-yn-1-ol
CID 106455436
3-ethoxy-4-[[4-(hydroxymethyl)phenyl]methoxy]benzonitrile
CID 110005223
N-[3-(4-acetylphenyl)prop-2-ynyl]-3,4-diethoxybenzamide
CID 90549485
3-[3-methyl-4-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol
CID 55163271
3-[4-fluoro-3-[2-(trifluoromethoxy)ethoxy]phenyl]prop-2-yn-1-ol
CID 114675273
3-(4-methoxy-3-nitrophenyl)prop-2-yn-1-ol
CID 169485534
1-ethyl-3-[[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]methyl]imidazol-2-one
CID 80580206
3-[4-[(1-ethylpyrazol-4-yl)methoxy]-3-methylphenyl]prop-2-yn-1-ol
CID 63214836

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-diethoxyphenyl)prop-2-yn-1-ol?
The IUPAC name of 3-(3,4-diethoxyphenyl)prop-2-yn-1-ol (CID 60799677) is 3-(3,4-diethoxyphenyl)prop-2-yn-1-ol.
What is the SMILES notation for 3-(3,4-diethoxyphenyl)prop-2-yn-1-ol?
The canonical SMILES for 3-(3,4-diethoxyphenyl)prop-2-yn-1-ol is CCOc1ccc(C#CCO)cc1OCC.
What is the InChIKey of 3-(3,4-diethoxyphenyl)prop-2-yn-1-ol?
The InChIKey is TUXRVAGPYWRLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-15-12-8-7-11(6-5-9-14)10-13(12)16-4-2/h7-8,10,14H,3-4,9H2,1-2H3.
What are the key properties of 3-(3,4-diethoxyphenyl)prop-2-yn-1-ol?
3-(3,4-diethoxyphenyl)prop-2-yn-1-ol has a molecular weight of 220.27 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-diethoxyphenyl)prop-2-yn-1-ol is sourced from PubChem (CID 60799677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).