3-(3-methyl-4-nonoxyphenyl)prop-2-yn-1-ol

C19H28O2 — CID 63418820

IUPAC3-(3-methyl-4-nonoxyphenyl)prop-2-yn-1-ol
SMILESCCCCCCCCCOc1ccc(C#CCO)cc1C
InChIInChI=1S/C19H28O2/c1-3-4-5-6-7-8-9-15-21-19-13-12-18(11-10-14-20)16-17(19)2/h12-13,16,20H,3-9,14-15H2,1-2H3
InChIKeyNDLIEDSPLWUFJY-UHFFFAOYSA-N
MW288.43 g/mol
LogP4.47
Rot. Bonds9

About 3-(3-methyl-4-nonoxyphenyl)prop-2-yn-1-ol

3-(3-methyl-4-nonoxyphenyl)prop-2-yn-1-ol (PubChem CID 63418820) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 3-(3-methyl-4-nonoxyphenyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name3-(3-methyl-4-nonoxyphenyl)prop-2-yn-1-ol
PubChem CID63418820
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name3-(3-methyl-4-nonoxyphenyl)prop-2-yn-1-ol
SMILESCCCCCCCCCOc1ccc(C#CCO)cc1C
InChIInChI=1S/C19H28O2/c1-3-4-5-6-7-8-9-15-21-19-13-12-18(11-10-14-20)16-17(19)2/h12-13,16,20H,3-9,14-15H2,1-2H3
InChIKeyNDLIEDSPLWUFJY-UHFFFAOYSA-N
XLogP4.47
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

4-(4-chlorobut-1-ynyl)-1-heptoxy-2-methylbenzene
CID 63419387
3-[4-(2-ethoxyethoxy)-3-methylphenyl]prop-2-yn-1-ol
CID 63214275
3-(4-fluoro-3-pentoxyphenyl)prop-2-yn-1-ol
CID 114675177
3-(4-methoxy-3-methylphenyl)prop-2-yn-1-ol
CID 60799682
4-[4-(2-butoxyethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 63214238
3-[3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-yn-1-ol
CID 63214543
3-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-ol
CID 63214707
3-[3-methyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]prop-2-yn-1-ol
CID 106455436
3-[3-methyl-4-(pyrimidin-2-ylmethoxy)phenyl]prop-2-yn-1-ol
CID 55163271
4-[4-(3-methoxypropoxy)-3-methylphenyl]but-3-yn-1-ol
CID 55163667
3-[4-(4-methoxybutoxy)-3-methylphenyl]prop-2-yn-1-amine
CID 113437060
4-(4-chlorobut-1-ynyl)-2-methyl-1-propoxybenzene
CID 63214465

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-4-nonoxyphenyl)prop-2-yn-1-ol?
The IUPAC name of 3-(3-methyl-4-nonoxyphenyl)prop-2-yn-1-ol (CID 63418820) is 3-(3-methyl-4-nonoxyphenyl)prop-2-yn-1-ol.
What is the SMILES notation for 3-(3-methyl-4-nonoxyphenyl)prop-2-yn-1-ol?
The canonical SMILES for 3-(3-methyl-4-nonoxyphenyl)prop-2-yn-1-ol is CCCCCCCCCOc1ccc(C#CCO)cc1C.
What is the InChIKey of 3-(3-methyl-4-nonoxyphenyl)prop-2-yn-1-ol?
The InChIKey is NDLIEDSPLWUFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-3-4-5-6-7-8-9-15-21-19-13-12-18(11-10-14-20)16-17(19)2/h12-13,16,20H,3-9,14-15H2,1-2H3.
What are the key properties of 3-(3-methyl-4-nonoxyphenyl)prop-2-yn-1-ol?
3-(3-methyl-4-nonoxyphenyl)prop-2-yn-1-ol has a molecular weight of 288.43 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-4-nonoxyphenyl)prop-2-yn-1-ol is sourced from PubChem (CID 63418820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).