1-phenylbut-3-yn-2-yl pent-4-enoate

C15H16O2 — CID 71907534

IUPAC1-phenylbut-3-yn-2-yl pent-4-enoate
SMILESC#CC(Cc1ccccc1)OC(=O)CCC=C
InChIInChI=1S/C15H16O2/c1-3-5-11-15(16)17-14(4-2)12-13-9-7-6-8-10-13/h2-3,6-10,14H,1,5,11-12H2
InChIKeyAGOXCNWYFMFGQV-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.74
Rot. Bonds6

About 1-phenylbut-3-yn-2-yl pent-4-enoate

1-phenylbut-3-yn-2-yl pent-4-enoate (PubChem CID 71907534) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-phenylbut-3-yn-2-yl pent-4-enoate.

Molecular Properties

Compound Name1-phenylbut-3-yn-2-yl pent-4-enoate
PubChem CID71907534
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Name1-phenylbut-3-yn-2-yl pent-4-enoate
SMILESC#CC(Cc1ccccc1)OC(=O)CCC=C
InChIInChI=1S/C15H16O2/c1-3-5-11-15(16)17-14(4-2)12-13-9-7-6-8-10-13/h2-3,6-10,14H,1,5,11-12H2
InChIKeyAGOXCNWYFMFGQV-UHFFFAOYSA-N
XLogP2.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

methyl [(2S)-1-phenylbut-3-yn-2-yl] carbonate
CID 102510278
benzyl pent-4-enoate;pent-4-enoic acid
CID 160968601
(2-chlorophenyl) pent-4-enoate
CID 66826844
[(2S)-2-amino-3-phenylpropanoyl] undec-10-enoate
CID 174650477
(2S)-1-phenylhex-5-en-2-ol
CID 102339258
[1-benzyl-4-(pent-4-enoyloxymethyl)pyrrolidin-3-yl]methyl pent-4-enoate
CID 75395316
5-phenylpent-1-yn-3-yl acetate
CID 10035749
1-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl pent-4-enoate
CID 4295583
(2S)-2-(hex-5-enoylamino)-3-phenylpropanoic acid
CID 119366534
but-3-yn-2-yl 5-phenylpentanoate
CID 91699543
2-ethylperoxybut-3-ynylbenzene
CID 135319292
N-[(2R)-3-oxo-1-phenylhept-6-en-2-yl]-1-phenylmethanesulfonamide
CID 154720321

Frequently Asked Questions

What is the IUPAC name of 1-phenylbut-3-yn-2-yl pent-4-enoate?
The IUPAC name of 1-phenylbut-3-yn-2-yl pent-4-enoate (CID 71907534) is 1-phenylbut-3-yn-2-yl pent-4-enoate.
What is the SMILES notation for 1-phenylbut-3-yn-2-yl pent-4-enoate?
The canonical SMILES for 1-phenylbut-3-yn-2-yl pent-4-enoate is C#CC(Cc1ccccc1)OC(=O)CCC=C.
What is the InChIKey of 1-phenylbut-3-yn-2-yl pent-4-enoate?
The InChIKey is AGOXCNWYFMFGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2/c1-3-5-11-15(16)17-14(4-2)12-13-9-7-6-8-10-13/h2-3,6-10,14H,1,5,11-12H2.
What are the key properties of 1-phenylbut-3-yn-2-yl pent-4-enoate?
1-phenylbut-3-yn-2-yl pent-4-enoate has a molecular weight of 228.29 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylbut-3-yn-2-yl pent-4-enoate is sourced from PubChem (CID 71907534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).