ethane;1-methoxy-2-methyl-4-(3-methylphenyl)but-3-yn-2-ol

C15H22O2 — CID 156800255

IUPACethane;1-methoxy-2-methyl-4-(3-methylphenyl)but-3-yn-2-ol
SMILESCC.COCC(C)(O)C#Cc1cccc(C)c1
InChIInChI=1S/C13H16O2.C2H6/c1-11-5-4-6-12(9-11)7-8-13(2,14)10-15-3;1-2/h4-6,9,14H,10H2,1-3H3;1-2H3
InChIKeyJXPOXXKJRPPCIW-UHFFFAOYSA-N
MW234.34 g/mol
LogP2.77
Rot. Bonds2

About ethane;1-methoxy-2-methyl-4-(3-methylphenyl)but-3-yn-2-ol

ethane;1-methoxy-2-methyl-4-(3-methylphenyl)but-3-yn-2-ol (PubChem CID 156800255) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is ethane;1-methoxy-2-methyl-4-(3-methylphenyl)but-3-yn-2-ol.

Molecular Properties

Compound Nameethane;1-methoxy-2-methyl-4-(3-methylphenyl)but-3-yn-2-ol
PubChem CID156800255
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Nameethane;1-methoxy-2-methyl-4-(3-methylphenyl)but-3-yn-2-ol
SMILESCC.COCC(C)(O)C#Cc1cccc(C)c1
InChIInChI=1S/C13H16O2.C2H6/c1-11-5-4-6-12(9-11)7-8-13(2,14)10-15-3;1-2/h4-6,9,14H,10H2,1-3H3;1-2H3
InChIKeyJXPOXXKJRPPCIW-UHFFFAOYSA-N
XLogP2.77
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.77
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

1-methoxy-4-(methoxymethyl)-2-methyl-6-(3-methylphenyl)hex-5-yne-2,4-diol
CID 167219180
2-methyl-4-(3-methylphenyl)but-3-yn-2-amine
CID 63997683
bis[2-methyl-4-(3-methylphenyl)but-3-yn-2-yl] carbonate
CID 175106539
ethane;1-methyl-3,5-bis[2-(3-methylphenyl)ethynyl]benzene
CID 145152115
3-(3-methylphenyl)prop-2-yne-1-thiol
CID 169485951
1-(3-bromophenyl)-3-methylpent-1-yn-3-ol
CID 70587271
1-methyl-3-[3-[3-(3-methylphenyl)prop-2-ynoxy]prop-1-ynyl]benzene
CID 70506161
1-methyl-3-[6-(3-methylphenyl)hexa-1,3,5-triynyl]benzene
CID 58986459
2-(3-methylphenyl)ethynamine
CID 139714953
(2R)-1-iodo-2-(methoxymethyl)-4-phenylbut-3-yn-2-ol
CID 10710485
1-methoxy-2,5-dimethylhex-3-yne-2,5-diol
CID 59445912
2-methyl-1-(4-methylphenyl)-4-phenylbut-3-yn-2-ol
CID 11680385

Frequently Asked Questions

What is the IUPAC name of ethane;1-methoxy-2-methyl-4-(3-methylphenyl)but-3-yn-2-ol?
The IUPAC name of ethane;1-methoxy-2-methyl-4-(3-methylphenyl)but-3-yn-2-ol (CID 156800255) is ethane;1-methoxy-2-methyl-4-(3-methylphenyl)but-3-yn-2-ol.
What is the SMILES notation for ethane;1-methoxy-2-methyl-4-(3-methylphenyl)but-3-yn-2-ol?
The canonical SMILES for ethane;1-methoxy-2-methyl-4-(3-methylphenyl)but-3-yn-2-ol is CC.COCC(C)(O)C#Cc1cccc(C)c1.
What is the InChIKey of ethane;1-methoxy-2-methyl-4-(3-methylphenyl)but-3-yn-2-ol?
The InChIKey is JXPOXXKJRPPCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2.C2H6/c1-11-5-4-6-12(9-11)7-8-13(2,14)10-15-3;1-2/h4-6,9,14H,10H2,1-3H3;1-2H3.
What are the key properties of ethane;1-methoxy-2-methyl-4-(3-methylphenyl)but-3-yn-2-ol?
ethane;1-methoxy-2-methyl-4-(3-methylphenyl)but-3-yn-2-ol has a molecular weight of 234.34 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methoxy-2-methyl-4-(3-methylphenyl)but-3-yn-2-ol is sourced from PubChem (CID 156800255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).