1-(but-3-ynoxymethyl)-4-methylbenzene

C12H14O — CID 15544024

IUPAC1-(but-3-ynoxymethyl)-4-methylbenzene
SMILESC#CCCOCc1ccc(C)cc1
InChIInChI=1S/C12H14O/c1-3-4-9-13-10-12-7-5-11(2)6-8-12/h1,5-8H,4,9-10H2,2H3
InChIKeyJXNHQACYLIDWDM-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.53
Rot. Bonds4

About 1-(but-3-ynoxymethyl)-4-methylbenzene

1-(but-3-ynoxymethyl)-4-methylbenzene (PubChem CID 15544024) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 1-(but-3-ynoxymethyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(but-3-ynoxymethyl)-4-methylbenzene
PubChem CID15544024
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name1-(but-3-ynoxymethyl)-4-methylbenzene
SMILESC#CCCOCc1ccc(C)cc1
InChIInChI=1S/C12H14O/c1-3-4-9-13-10-12-7-5-11(2)6-8-12/h1,5-8H,4,9-10H2,2H3
InChIKeyJXNHQACYLIDWDM-UHFFFAOYSA-N
XLogP2.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.53
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

but-3-ynoxymethylbenzene
CID 11008213
1-(2-fluoroethoxymethyl)-4-methylbenzene
CID 15058778
1-(ethoxymethyl)-4-methylbenzene
CID 12727419
1-but-3-ynyl-4-(4-methylphenyl)benzene
CID 20663125
1-methyl-4-(octoxymethyl)benzene
CID 86156710
1-(iodomethoxymethyl)-4-methylbenzene
CID 146521641
1-methoxy-4-(2-pentadec-14-ynoxyethoxymethyl)benzene
CID 162744243
tridec-12-ynoxymethylbenzene
CID 87241604
2-[2-[2-[(4-methylphenyl)methoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 118048156
1-(ethoxymethyl)-4-ethynylbenzene
CID 86643750
N-methyl-N-(2-phenylmethoxyethyl)pent-4-yn-1-amine
CID 130855690
2-but-3-ynoxy-1,4-dimethylbenzene
CID 63657851

Frequently Asked Questions

What is the IUPAC name of 1-(but-3-ynoxymethyl)-4-methylbenzene?
The IUPAC name of 1-(but-3-ynoxymethyl)-4-methylbenzene (CID 15544024) is 1-(but-3-ynoxymethyl)-4-methylbenzene.
What is the SMILES notation for 1-(but-3-ynoxymethyl)-4-methylbenzene?
The canonical SMILES for 1-(but-3-ynoxymethyl)-4-methylbenzene is C#CCCOCc1ccc(C)cc1.
What is the InChIKey of 1-(but-3-ynoxymethyl)-4-methylbenzene?
The InChIKey is JXNHQACYLIDWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-3-4-9-13-10-12-7-5-11(2)6-8-12/h1,5-8H,4,9-10H2,2H3.
What are the key properties of 1-(but-3-ynoxymethyl)-4-methylbenzene?
1-(but-3-ynoxymethyl)-4-methylbenzene has a molecular weight of 174.24 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(but-3-ynoxymethyl)-4-methylbenzene is sourced from PubChem (CID 15544024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).