2-but-3-ynoxy-1,4-dimethylbenzene

C12H14O — CID 63657851

IUPAC2-but-3-ynoxy-1,4-dimethylbenzene
SMILESC#CCCOc1cc(C)ccc1C
InChIInChI=1S/C12H14O/c1-4-5-8-13-12-9-10(2)6-7-11(12)3/h1,6-7,9H,5,8H2,2-3H3
InChIKeyXBXFAZCFWZZUQW-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.71
Rot. Bonds3

About 2-but-3-ynoxy-1,4-dimethylbenzene

2-but-3-ynoxy-1,4-dimethylbenzene (PubChem CID 63657851) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 2-but-3-ynoxy-1,4-dimethylbenzene.

Molecular Properties

Compound Name2-but-3-ynoxy-1,4-dimethylbenzene
PubChem CID63657851
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name2-but-3-ynoxy-1,4-dimethylbenzene
SMILESC#CCCOc1cc(C)ccc1C
InChIInChI=1S/C12H14O/c1-4-5-8-13-12-9-10(2)6-7-11(12)3/h1,6-7,9H,5,8H2,2-3H3
InChIKeyXBXFAZCFWZZUQW-UHFFFAOYSA-N
XLogP2.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-hex-5-ynoxy-1,4-dimethylbenzene
CID 82363036
(2-but-3-ynoxy-5-methylphenyl)methanamine
CID 63322863
2-tert-butyl-1-but-3-ynoxy-4-methylbenzene
CID 63656034
2-but-3-ynoxy-5-methylbenzoic acid
CID 61379839
1-(2-but-3-ynoxy-5-methylphenyl)ethanone
CID 43504869
1,4-dimethyl-2-pentoxybenzene
CID 59184214
pent-4-ynyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate
CID 176607282
2-(5-chloropentoxy)-1,4-dimethylbenzene
CID 43168528
2-hexadecoxy-1,4-dimethylbenzene
CID 102286063
3-(2,5-dimethylphenoxy)-N-methylpropan-1-amine
CID 23010535
4-tert-butyl-1-but-3-ynoxy-2-methylbenzene
CID 55248880
(2,5-dimethylphenoxy)methanamine
CID 89376053

Frequently Asked Questions

What is the IUPAC name of 2-but-3-ynoxy-1,4-dimethylbenzene?
The IUPAC name of 2-but-3-ynoxy-1,4-dimethylbenzene (CID 63657851) is 2-but-3-ynoxy-1,4-dimethylbenzene.
What is the SMILES notation for 2-but-3-ynoxy-1,4-dimethylbenzene?
The canonical SMILES for 2-but-3-ynoxy-1,4-dimethylbenzene is C#CCCOc1cc(C)ccc1C.
What is the InChIKey of 2-but-3-ynoxy-1,4-dimethylbenzene?
The InChIKey is XBXFAZCFWZZUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-4-5-8-13-12-9-10(2)6-7-11(12)3/h1,6-7,9H,5,8H2,2-3H3.
What are the key properties of 2-but-3-ynoxy-1,4-dimethylbenzene?
2-but-3-ynoxy-1,4-dimethylbenzene has a molecular weight of 174.24 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-ynoxy-1,4-dimethylbenzene is sourced from PubChem (CID 63657851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).