1-ethynyl-3-methyl-5-propan-2-yloxybenzene

C12H14O — CID 154827673

IUPAC1-ethynyl-3-methyl-5-propan-2-yloxybenzene
SMILESC#Cc1cc(C)cc(OC(C)C)c1
InChIInChI=1S/C12H14O/c1-5-11-6-10(4)7-12(8-11)13-9(2)3/h1,6-9H,2-4H3
InChIKeyZSBRQLBCOWWDBA-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.76
Rot. Bonds2

About 1-ethynyl-3-methyl-5-propan-2-yloxybenzene

1-ethynyl-3-methyl-5-propan-2-yloxybenzene (PubChem CID 154827673) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 1-ethynyl-3-methyl-5-propan-2-yloxybenzene.

Molecular Properties

Compound Name1-ethynyl-3-methyl-5-propan-2-yloxybenzene
PubChem CID154827673
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name1-ethynyl-3-methyl-5-propan-2-yloxybenzene
SMILESC#Cc1cc(C)cc(OC(C)C)c1
InChIInChI=1S/C12H14O/c1-5-11-6-10(4)7-12(8-11)13-9(2)3/h1,6-9H,2-4H3
InChIKeyZSBRQLBCOWWDBA-UHFFFAOYSA-N
XLogP2.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.76
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

1,3-diethynyl-5-methylbenzene
CID 45079326
2-methylpropane;1-methyl-3-propan-2-yloxy-5-prop-1-en-2-ylbenzene
CID 142213493
ethane;1-methyl-3-[(Z)-3-methylbut-1-enyl]-5-propan-2-yloxybenzene
CID 142213389
(3,5-dimethylphenyl) (3-ethynylphenyl) carbonate
CID 59266279
3-chloro-5-propan-2-yloxybenzonitrile
CID 58503685
3-(3-fluoro-5-propan-2-yloxyphenyl)prop-2-yn-1-ol
CID 81325814
1,3-dibromo-5-propan-2-yloxybenzene
CID 50998234
3-N-(3,5-dimethylphenyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80721970
2-(3,5-dimethylphenoxy)propylhydrazine
CID 82281841
1-(3-ethyl-5-propan-2-yloxyphenyl)prop-2-yn-1-one
CID 89224074
ethane;1,3,5-trimethyl-2-propan-2-yloxybenzene
CID 142216481
1-(difluoromethoxy)-3,5-dimethylbenzene;ethane
CID 144663718

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-3-methyl-5-propan-2-yloxybenzene?
The IUPAC name of 1-ethynyl-3-methyl-5-propan-2-yloxybenzene (CID 154827673) is 1-ethynyl-3-methyl-5-propan-2-yloxybenzene.
What is the SMILES notation for 1-ethynyl-3-methyl-5-propan-2-yloxybenzene?
The canonical SMILES for 1-ethynyl-3-methyl-5-propan-2-yloxybenzene is C#Cc1cc(C)cc(OC(C)C)c1.
What is the InChIKey of 1-ethynyl-3-methyl-5-propan-2-yloxybenzene?
The InChIKey is ZSBRQLBCOWWDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-5-11-6-10(4)7-12(8-11)13-9(2)3/h1,6-9H,2-4H3.
What are the key properties of 1-ethynyl-3-methyl-5-propan-2-yloxybenzene?
1-ethynyl-3-methyl-5-propan-2-yloxybenzene has a molecular weight of 174.24 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-3-methyl-5-propan-2-yloxybenzene is sourced from PubChem (CID 154827673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).