acetic acid;3-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethylphenyl]prop-2-yn-1-ol

C18H22O6 — CID 71319085

IUPACacetic acid;3-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethylphenyl]prop-2-yn-1-ol
SMILESCC(=O)O.CC(=O)O.Cc1cc(C#CCO)c(C#CCO)cc1C
InChIInChI=1S/C14H14O2.2C2H4O2/c1-11-9-13(5-3-7-15)14(6-4-8-16)10-12(11)2;2*1-2(3)4/h9-10,15-16H,7-8H2,1-2H3;2*1H3,(H,3,4)
InChIKeyUFGWOZBUIDWNLO-UHFFFAOYSA-N
MW334.37 g/mol
LogP1.17
Rot. Bonds

About acetic acid;3-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethylphenyl]prop-2-yn-1-ol

acetic acid;3-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethylphenyl]prop-2-yn-1-ol (PubChem CID 71319085) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is acetic acid;3-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethylphenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Nameacetic acid;3-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethylphenyl]prop-2-yn-1-ol
PubChem CID71319085
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Nameacetic acid;3-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethylphenyl]prop-2-yn-1-ol
SMILESCC(=O)O.CC(=O)O.Cc1cc(C#CCO)c(C#CCO)cc1C
InChIInChI=1S/C14H14O2.2C2H4O2/c1-11-9-13(5-3-7-15)14(6-4-8-16)10-12(11)2;2*1-2(3)4/h9-10,15-16H,7-8H2,1-2H3;2*1H3,(H,3,4)
InChIKeyUFGWOZBUIDWNLO-UHFFFAOYSA-N
XLogP1.17
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;3-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethylphenyl]prop-2-yn-1-ol?
The IUPAC name of acetic acid;3-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethylphenyl]prop-2-yn-1-ol (CID 71319085) is acetic acid;3-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethylphenyl]prop-2-yn-1-ol.
What is the SMILES notation for acetic acid;3-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethylphenyl]prop-2-yn-1-ol?
The canonical SMILES for acetic acid;3-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethylphenyl]prop-2-yn-1-ol is CC(=O)O.CC(=O)O.Cc1cc(C#CCO)c(C#CCO)cc1C.
What is the InChIKey of acetic acid;3-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethylphenyl]prop-2-yn-1-ol?
The InChIKey is UFGWOZBUIDWNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2.2C2H4O2/c1-11-9-13(5-3-7-15)14(6-4-8-16)10-12(11)2;2*1-2(3)4/h9-10,15-16H,7-8H2,1-2H3;2*1H3,(H,3,4).
What are the key properties of acetic acid;3-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethylphenyl]prop-2-yn-1-ol?
acetic acid;3-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethylphenyl]prop-2-yn-1-ol has a molecular weight of 334.37 g/mol, XLogP of 1.17, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethylphenyl]prop-2-yn-1-ol is sourced from PubChem (CID 71319085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).