ethane;(2R)-2-(5-ethyl-2-methylphenyl)but-3-yn-1-ol

C15H22O — CID 91480696

IUPACethane;(2R)-2-(5-ethyl-2-methylphenyl)but-3-yn-1-ol
SMILESC#C[C@@H](CO)c1cc(CC)ccc1C.CC
InChIInChI=1S/C13H16O.C2H6/c1-4-11-7-6-10(3)13(8-11)12(5-2)9-14;1-2/h2,6-8,12,14H,4,9H2,1,3H3;1-2H3/t12-;/m0./s1
InChIKeyHPSSCLUXJWEBOJ-YDALLXLXSA-N
MW218.34 g/mol
LogP3.29
Rot. Bonds3

About ethane;(2R)-2-(5-ethyl-2-methylphenyl)but-3-yn-1-ol

ethane;(2R)-2-(5-ethyl-2-methylphenyl)but-3-yn-1-ol (PubChem CID 91480696) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is ethane;(2R)-2-(5-ethyl-2-methylphenyl)but-3-yn-1-ol.

Molecular Properties

Compound Nameethane;(2R)-2-(5-ethyl-2-methylphenyl)but-3-yn-1-ol
PubChem CID91480696
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Nameethane;(2R)-2-(5-ethyl-2-methylphenyl)but-3-yn-1-ol
SMILESC#C[C@@H](CO)c1cc(CC)ccc1C.CC
InChIInChI=1S/C13H16O.C2H6/c1-4-11-7-6-10(3)13(8-11)12(5-2)9-14;1-2/h2,6-8,12,14H,4,9H2,1,3H3;1-2H3/t12-;/m0./s1
InChIKeyHPSSCLUXJWEBOJ-YDALLXLXSA-N
XLogP3.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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[3-[(1S)-1-aminopropyl]-4-methylphenyl]methanol
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acetylene;1,4-diethyl-2-methylbenzene;ethane
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4-(5-ethyl-2-methylphenyl)-4-(4-methylphenyl)butan-2-one
CID 91027117
2-(5-ethyl-2-hydroxyphenyl)butanenitrile
CID 130134665
1,4-diethyl-2-methylbenzene;ethane
CID 158451617
4-ethyl-1,2-dimethylbenzene;1,4-xylene
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2-butan-2-yloxybutane;4-ethyl-1,2-dimethylbenzene
CID 67682143
ethyl 2-(2,5-diethylphenyl)-2-hydroxyacetate
CID 117345048

Frequently Asked Questions

What is the IUPAC name of ethane;(2R)-2-(5-ethyl-2-methylphenyl)but-3-yn-1-ol?
The IUPAC name of ethane;(2R)-2-(5-ethyl-2-methylphenyl)but-3-yn-1-ol (CID 91480696) is ethane;(2R)-2-(5-ethyl-2-methylphenyl)but-3-yn-1-ol.
What is the SMILES notation for ethane;(2R)-2-(5-ethyl-2-methylphenyl)but-3-yn-1-ol?
The canonical SMILES for ethane;(2R)-2-(5-ethyl-2-methylphenyl)but-3-yn-1-ol is C#C[C@@H](CO)c1cc(CC)ccc1C.CC.
What is the InChIKey of ethane;(2R)-2-(5-ethyl-2-methylphenyl)but-3-yn-1-ol?
The InChIKey is HPSSCLUXJWEBOJ-YDALLXLXSA-N. The full InChI is InChI=1S/C13H16O.C2H6/c1-4-11-7-6-10(3)13(8-11)12(5-2)9-14;1-2/h2,6-8,12,14H,4,9H2,1,3H3;1-2H3/t12-;/m0./s1.
What are the key properties of ethane;(2R)-2-(5-ethyl-2-methylphenyl)but-3-yn-1-ol?
ethane;(2R)-2-(5-ethyl-2-methylphenyl)but-3-yn-1-ol has a molecular weight of 218.34 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2R)-2-(5-ethyl-2-methylphenyl)but-3-yn-1-ol is sourced from PubChem (CID 91480696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).