4-[4-(3-methoxypropoxy)-3-methylphenyl]but-3-yn-1-ol

C15H20O3 — CID 55163667

IUPAC4-[4-(3-methoxypropoxy)-3-methylphenyl]but-3-yn-1-ol
SMILESCOCCCOc1ccc(C#CCCO)cc1C
InChIInChI=1S/C15H20O3/c1-13-12-14(6-3-4-9-16)7-8-15(13)18-11-5-10-17-2/h7-8,12,16H,4-5,9-11H2,1-2H3
InChIKeyLSFCETVKSZDEBU-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.14
Rot. Bonds6

About 4-[4-(3-methoxypropoxy)-3-methylphenyl]but-3-yn-1-ol

4-[4-(3-methoxypropoxy)-3-methylphenyl]but-3-yn-1-ol (PubChem CID 55163667) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 4-[4-(3-methoxypropoxy)-3-methylphenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-(3-methoxypropoxy)-3-methylphenyl]but-3-yn-1-ol
PubChem CID55163667
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name4-[4-(3-methoxypropoxy)-3-methylphenyl]but-3-yn-1-ol
SMILESCOCCCOc1ccc(C#CCCO)cc1C
InChIInChI=1S/C15H20O3/c1-13-12-14(6-3-4-9-16)7-8-15(13)18-11-5-10-17-2/h7-8,12,16H,4-5,9-11H2,1-2H3
InChIKeyLSFCETVKSZDEBU-UHFFFAOYSA-N
XLogP2.14
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.14
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'}

Analyze 4-[4-(3-methoxypropoxy)-3-methylphenyl]but-3-yn-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(2-fluoroethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 80694952
4-[4-[2-(dimethylamino)ethoxy]-3-methylphenyl]but-3-yn-1-ol
CID 63214502
4-[3-methyl-4-(3-methylbutoxy)phenyl]but-3-yn-1-ol
CID 63214237
4-[4-(2-butoxyethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 63214238
4-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]but-3-yn-1-ol
CID 63214758
4-[3-methyl-4-(3,3,3-trifluoropropoxy)phenyl]but-3-yn-1-ol
CID 64565315
4-[3-methyl-4-(2-propan-2-yloxyethoxy)phenyl]but-3-yn-1-ol
CID 63214888
3-[4-(4-methoxybutoxy)-3-methylphenyl]prop-2-yn-1-amine
CID 113437060
4-[3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]but-3-yn-1-ol
CID 63214842
4-[4-(2,2-difluoroethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 63214588
4-[4-(cyclopropylmethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 63214585
4-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-2-methylbenzene
CID 103411433

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methoxypropoxy)-3-methylphenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-(3-methoxypropoxy)-3-methylphenyl]but-3-yn-1-ol (CID 55163667) is 4-[4-(3-methoxypropoxy)-3-methylphenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-(3-methoxypropoxy)-3-methylphenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-(3-methoxypropoxy)-3-methylphenyl]but-3-yn-1-ol is COCCCOc1ccc(C#CCCO)cc1C.
What is the InChIKey of 4-[4-(3-methoxypropoxy)-3-methylphenyl]but-3-yn-1-ol?
The InChIKey is LSFCETVKSZDEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-13-12-14(6-3-4-9-16)7-8-15(13)18-11-5-10-17-2/h7-8,12,16H,4-5,9-11H2,1-2H3.
What are the key properties of 4-[4-(3-methoxypropoxy)-3-methylphenyl]but-3-yn-1-ol?
4-[4-(3-methoxypropoxy)-3-methylphenyl]but-3-yn-1-ol has a molecular weight of 248.32 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methoxypropoxy)-3-methylphenyl]but-3-yn-1-ol is sourced from PubChem (CID 55163667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).