1-phenylhex-1-yn-3-yl acetate

C14H16O2 — CID 3718718

IUPAC1-phenylhex-1-yn-3-yl acetate
SMILESCCCC(C#Cc1ccccc1)OC(C)=O
InChIInChI=1S/C14H16O2/c1-3-7-14(16-12(2)15)11-10-13-8-5-4-6-9-13/h4-6,8-9,14H,3,7H2,1-2H3
InChIKeyNNLYRVYRJDIYLD-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.77
Rot. Bonds3

About 1-phenylhex-1-yn-3-yl acetate

1-phenylhex-1-yn-3-yl acetate (PubChem CID 3718718) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-phenylhex-1-yn-3-yl acetate.

Molecular Properties

Compound Name1-phenylhex-1-yn-3-yl acetate
PubChem CID3718718
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name1-phenylhex-1-yn-3-yl acetate
SMILESCCCC(C#Cc1ccccc1)OC(C)=O
InChIInChI=1S/C14H16O2/c1-3-7-14(16-12(2)15)11-10-13-8-5-4-6-9-13/h4-6,8-9,14H,3,7H2,1-2H3
InChIKeyNNLYRVYRJDIYLD-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenylhex-5-en-1-yn-3-yl acetate
CID 102073448
(2-methyl-11-phenylundec-1-en-4,10-diyn-6-yl) acetate
CID 166437076
(4,4-dimethyl-1-phenylpent-1-yn-3-yl) acetate
CID 11345245
3-fluorohex-1-ynylbenzene
CID 135044273
[(4R)-1-phenylmethoxynon-2-yn-4-yl] acetate
CID 22800251
4-hydroxy-1-phenylhept-1-yn-3-one
CID 130646354
ethyl (2S,3R)-2,3-dihydroxy-5-phenylpent-4-ynoate
CID 23248824
[1-(4-bromophenyl)-3-phenylprop-2-ynyl] acetate
CID 16752336
7-acetyloxydec-5-ynoic acid
CID 119092908
(3R)-3-methyl-5-phenylpent-4-yn-2-one
CID 158222149
[1-(N-ethylanilino)-3-thiocyanatopropan-2-yl] acetate
CID 54763655
(4S)-4-hydroxy-6-phenylhex-5-yn-2-one
CID 130635679

Frequently Asked Questions

What is the IUPAC name of 1-phenylhex-1-yn-3-yl acetate?
The IUPAC name of 1-phenylhex-1-yn-3-yl acetate (CID 3718718) is 1-phenylhex-1-yn-3-yl acetate.
What is the SMILES notation for 1-phenylhex-1-yn-3-yl acetate?
The canonical SMILES for 1-phenylhex-1-yn-3-yl acetate is CCCC(C#Cc1ccccc1)OC(C)=O.
What is the InChIKey of 1-phenylhex-1-yn-3-yl acetate?
The InChIKey is NNLYRVYRJDIYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-3-7-14(16-12(2)15)11-10-13-8-5-4-6-9-13/h4-6,8-9,14H,3,7H2,1-2H3.
What are the key properties of 1-phenylhex-1-yn-3-yl acetate?
1-phenylhex-1-yn-3-yl acetate has a molecular weight of 216.28 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylhex-1-yn-3-yl acetate is sourced from PubChem (CID 3718718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).