ethane;2-methylpent-3-yn-2-yloxybenzene

C16H26O — CID 90790921

IUPACethane;2-methylpent-3-yn-2-yloxybenzene
SMILESCC.CC.CC#CC(C)(C)Oc1ccccc1
InChIInChI=1S/C12H14O.2C2H6/c1-4-10-12(2,3)13-11-8-6-5-7-9-11;2*1-2/h5-9H,1-3H3;2*1-2H3
InChIKeyWQYZNXSUASJGMH-UHFFFAOYSA-N
MW234.38 g/mol
LogP4.92
Rot. Bonds2

About ethane;2-methylpent-3-yn-2-yloxybenzene

ethane;2-methylpent-3-yn-2-yloxybenzene (PubChem CID 90790921) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is ethane;2-methylpent-3-yn-2-yloxybenzene.

Molecular Properties

Compound Nameethane;2-methylpent-3-yn-2-yloxybenzene
PubChem CID90790921
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Nameethane;2-methylpent-3-yn-2-yloxybenzene
SMILESCC.CC.CC#CC(C)(C)Oc1ccccc1
InChIInChI=1S/C12H14O.2C2H6/c1-4-10-12(2,3)13-11-8-6-5-7-9-11;2*1-2/h5-9H,1-3H3;2*1-2H3
InChIKeyWQYZNXSUASJGMH-UHFFFAOYSA-N
XLogP4.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;methane;(2-methylpropan-2-yl)oxybenzene
CID 159885563
ethane;methane;(2-methylpropan-2-yl)oxybenzene
CID 161423888
2-iodopropan-2-yloxybenzene
CID 147876431
(2-methylpropan-2-yl)oxybenzene;propane
CID 169265117
1-chloro-1-phenoxyethanol
CID 66681023
(1,1,1-trifluoro-2-methylpropan-2-yl)oxybenzene
CID 91459981
triiodomethoxybenzene
CID 70252618
CID 87537377
CID 87537377
2,4-dimethyl-4-phenoxypentan-2-amine
CID 91544651
2-phenoxybutan-2-ylphosphane
CID 89070581
trifluoromethoxybenzene
CID 157402708
triphenoxymethylphosphane
CID 18472089

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylpent-3-yn-2-yloxybenzene?
The IUPAC name of ethane;2-methylpent-3-yn-2-yloxybenzene (CID 90790921) is ethane;2-methylpent-3-yn-2-yloxybenzene.
What is the SMILES notation for ethane;2-methylpent-3-yn-2-yloxybenzene?
The canonical SMILES for ethane;2-methylpent-3-yn-2-yloxybenzene is CC.CC.CC#CC(C)(C)Oc1ccccc1.
What is the InChIKey of ethane;2-methylpent-3-yn-2-yloxybenzene?
The InChIKey is WQYZNXSUASJGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O.2C2H6/c1-4-10-12(2,3)13-11-8-6-5-7-9-11;2*1-2/h5-9H,1-3H3;2*1-2H3.
What are the key properties of ethane;2-methylpent-3-yn-2-yloxybenzene?
ethane;2-methylpent-3-yn-2-yloxybenzene has a molecular weight of 234.38 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylpent-3-yn-2-yloxybenzene is sourced from PubChem (CID 90790921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).