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

C15H18O2 — CID 63214585

IUPAC4-[4-(cyclopropylmethoxy)-3-methylphenyl]but-3-yn-1-ol
SMILESCc1cc(C#CCCO)ccc1OCC1CC1
InChIInChI=1S/C15H18O2/c1-12-10-13(4-2-3-9-16)7-8-15(12)17-11-14-5-6-14/h7-8,10,14,16H,3,5-6,9,11H2,1H3
InChIKeyXUWJTJQXRFSHAI-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.52
Rot. Bonds4

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

4-[4-(cyclopropylmethoxy)-3-methylphenyl]but-3-yn-1-ol (PubChem CID 63214585) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 4-[4-(cyclopropylmethoxy)-3-methylphenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-(cyclopropylmethoxy)-3-methylphenyl]but-3-yn-1-ol
PubChem CID63214585
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name4-[4-(cyclopropylmethoxy)-3-methylphenyl]but-3-yn-1-ol
SMILESCc1cc(C#CCCO)ccc1OCC1CC1
InChIInChI=1S/C15H18O2/c1-12-10-13(4-2-3-9-16)7-8-15(12)17-11-14-5-6-14/h7-8,10,14,16H,3,5-6,9,11H2,1H3
InChIKeyXUWJTJQXRFSHAI-UHFFFAOYSA-N
XLogP2.52
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-fluoroethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 80694952
4-(3-chloroprop-1-ynyl)-1-(cyclopentylmethoxy)-2-methylbenzene
CID 63419429
4-(3-methyl-4-propan-2-yloxyphenyl)but-3-yn-1-ol
CID 63214458
4-[4-(2,2-difluoroethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 63214588
4-[4-(3-methoxypropoxy)-3-methylphenyl]but-3-yn-1-ol
CID 55163667
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-(oxan-4-yloxy)phenyl]but-3-yn-1-ol
CID 63937286
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
4-[4-(3,4-dimethylcyclohexyl)oxy-3-methylphenyl]but-3-yn-1-ol
CID 64738452

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclopropylmethoxy)-3-methylphenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-(cyclopropylmethoxy)-3-methylphenyl]but-3-yn-1-ol (CID 63214585) is 4-[4-(cyclopropylmethoxy)-3-methylphenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-(cyclopropylmethoxy)-3-methylphenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-(cyclopropylmethoxy)-3-methylphenyl]but-3-yn-1-ol is Cc1cc(C#CCCO)ccc1OCC1CC1.
What is the InChIKey of 4-[4-(cyclopropylmethoxy)-3-methylphenyl]but-3-yn-1-ol?
The InChIKey is XUWJTJQXRFSHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-12-10-13(4-2-3-9-16)7-8-15(12)17-11-14-5-6-14/h7-8,10,14,16H,3,5-6,9,11H2,1H3.
What are the key properties of 4-[4-(cyclopropylmethoxy)-3-methylphenyl]but-3-yn-1-ol?
4-[4-(cyclopropylmethoxy)-3-methylphenyl]but-3-yn-1-ol has a molecular weight of 230.31 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclopropylmethoxy)-3-methylphenyl]but-3-yn-1-ol is sourced from PubChem (CID 63214585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).