3-but-3-en-2-yloxyprop-1-ynylbenzene

C13H14O — CID 11412798

IUPAC3-but-3-en-2-yloxyprop-1-ynylbenzene
SMILESC=CC(C)OCC#Cc1ccccc1
InChIInChI=1S/C13H14O/c1-3-12(2)14-11-7-10-13-8-5-4-6-9-13/h3-6,8-9,12H,1,11H2,2H3
InChIKeyQOQOUQGPOYHPEI-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.63
Rot. Bonds3

About 3-but-3-en-2-yloxyprop-1-ynylbenzene

3-but-3-en-2-yloxyprop-1-ynylbenzene (PubChem CID 11412798) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is 3-but-3-en-2-yloxyprop-1-ynylbenzene.

Molecular Properties

Compound Name3-but-3-en-2-yloxyprop-1-ynylbenzene
PubChem CID11412798
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Name3-but-3-en-2-yloxyprop-1-ynylbenzene
SMILESC=CC(C)OCC#Cc1ccccc1
InChIInChI=1S/C13H14O/c1-3-12(2)14-11-7-10-13-8-5-4-6-9-13/h3-6,8-9,12H,1,11H2,2H3
InChIKeyQOQOUQGPOYHPEI-UHFFFAOYSA-N
XLogP2.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(3R)-pent-1-en-3-yl]oxyprop-1-ynylbenzene
CID 139254506
3-(1-phenylprop-2-enoxy)prop-1-ynylbenzene
CID 102284617
3-(2-methylpropoxy)prop-1-ynylbenzene
CID 130395196
(3S,4S)-4-methyl-7-phenylhept-1-en-6-yn-3-ol
CID 141415978
4-methylpent-1-ynylbenzene
CID 12861410
1-[4-(3-phenylprop-2-ynoxy)phenyl]ethanamine
CID 62340342
N-[2-(3-phenylprop-2-ynoxy)ethyl]propan-2-amine
CID 62341837
(2S)-6-phenylhex-5-yn-2-amine
CID 71351501
1-butan-2-yl-4-(3-phenylprop-2-ynoxy)benzene
CID 107668986
[5-(ethoxymethoxy)-4,4-dimethylhept-6-en-1-ynyl]benzene
CID 101073803
1-ethyl-2-(3-phenylprop-2-ynoxy)benzene
CID 64765483
1-(3-phenoxyprop-1-ynyl)-4-propan-2-ylbenzene
CID 58591685

Frequently Asked Questions

What is the IUPAC name of 3-but-3-en-2-yloxyprop-1-ynylbenzene?
The IUPAC name of 3-but-3-en-2-yloxyprop-1-ynylbenzene (CID 11412798) is 3-but-3-en-2-yloxyprop-1-ynylbenzene.
What is the SMILES notation for 3-but-3-en-2-yloxyprop-1-ynylbenzene?
The canonical SMILES for 3-but-3-en-2-yloxyprop-1-ynylbenzene is C=CC(C)OCC#Cc1ccccc1.
What is the InChIKey of 3-but-3-en-2-yloxyprop-1-ynylbenzene?
The InChIKey is QOQOUQGPOYHPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O/c1-3-12(2)14-11-7-10-13-8-5-4-6-9-13/h3-6,8-9,12H,1,11H2,2H3.
What are the key properties of 3-but-3-en-2-yloxyprop-1-ynylbenzene?
3-but-3-en-2-yloxyprop-1-ynylbenzene has a molecular weight of 186.25 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-en-2-yloxyprop-1-ynylbenzene is sourced from PubChem (CID 11412798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).