4-phenylbut-1-en-3-yn-2-yl acetate

C12H10O2 — CID 15864474

IUPAC4-phenylbut-1-en-3-yn-2-yl acetate
SMILESC=C(C#Cc1ccccc1)OC(C)=O
InChIInChI=1S/C12H10O2/c1-10(14-11(2)13)8-9-12-6-4-3-5-7-12/h3-7H,1H2,2H3
InChIKeyUSCZFXMSUUNFCU-UHFFFAOYSA-N
MW186.21 g/mol
LogP2.11
Rot. Bonds1

About 4-phenylbut-1-en-3-yn-2-yl acetate

4-phenylbut-1-en-3-yn-2-yl acetate (PubChem CID 15864474) has the molecular formula C12H10O2 and a molecular weight of 186.21 g/mol. Its IUPAC name is 4-phenylbut-1-en-3-yn-2-yl acetate.

Molecular Properties

Compound Name4-phenylbut-1-en-3-yn-2-yl acetate
PubChem CID15864474
Molecular FormulaC12H10O2
Molecular Weight186.21 g/mol
Exact Mass186.07
IUPAC Name4-phenylbut-1-en-3-yn-2-yl acetate
SMILESC=C(C#Cc1ccccc1)OC(C)=O
InChIInChI=1S/C12H10O2/c1-10(14-11(2)13)8-9-12-6-4-3-5-7-12/h3-7H,1H2,2H3
InChIKeyUSCZFXMSUUNFCU-UHFFFAOYSA-N
XLogP2.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2-oxo-4-phenylbut-3-ynyl) acetate
CID 146011375
but-1-ynylbenzene;2-methylprop-1-ene
CID 164573656
[diacetyloxy(2-phenylethynyl)silyl] acetate
CID 18410611
[diacetyloxy(2-phenylethynyl)plumbyl] acetate
CID 16688007
[4-methyl-3-(2-phenylethynyl)pent-3-en-1-ynyl]benzene
CID 102191460
palladium;bis(3-phenylprop-2-ynoic acid)
CID 139238294
3-methylpenta-3,4-dien-1-ynylbenzene
CID 11182723
methyl 3-phenylprop-2-ynoate;bis(rhodium);hexakis(trifluorophosphane)
CID 134899942
[4-(4-phenylbuta-1,3-diynyl)phenyl] 2-methylprop-2-enoate
CID 150592906
3-phenylprop-2-ynoyloxidanium
CID 155934787
[3-acetyloxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate
CID 129303354
ethyl 2-acetyl-2-methyl-3-methylidene-5-phenylpent-4-ynoate
CID 101376632

Frequently Asked Questions

What is the IUPAC name of 4-phenylbut-1-en-3-yn-2-yl acetate?
The IUPAC name of 4-phenylbut-1-en-3-yn-2-yl acetate (CID 15864474) is 4-phenylbut-1-en-3-yn-2-yl acetate.
What is the SMILES notation for 4-phenylbut-1-en-3-yn-2-yl acetate?
The canonical SMILES for 4-phenylbut-1-en-3-yn-2-yl acetate is C=C(C#Cc1ccccc1)OC(C)=O.
What is the InChIKey of 4-phenylbut-1-en-3-yn-2-yl acetate?
The InChIKey is USCZFXMSUUNFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2/c1-10(14-11(2)13)8-9-12-6-4-3-5-7-12/h3-7H,1H2,2H3.
What are the key properties of 4-phenylbut-1-en-3-yn-2-yl acetate?
4-phenylbut-1-en-3-yn-2-yl acetate has a molecular weight of 186.21 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbut-1-en-3-yn-2-yl acetate is sourced from PubChem (CID 15864474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).