1-phenylhex-5-en-1-yn-3-yl acetate

C14H14O2 — CID 102073448

IUPAC1-phenylhex-5-en-1-yn-3-yl acetate
SMILESC=CCC(C#Cc1ccccc1)OC(C)=O
InChIInChI=1S/C14H14O2/c1-3-7-14(16-12(2)15)11-10-13-8-5-4-6-9-13/h3-6,8-9,14H,1,7H2,2H3
InChIKeySPDGFAOJDYNCBK-UHFFFAOYSA-N
MW214.26 g/mol
LogP2.55
Rot. Bonds3

About 1-phenylhex-5-en-1-yn-3-yl acetate

1-phenylhex-5-en-1-yn-3-yl acetate (PubChem CID 102073448) has the molecular formula C14H14O2 and a molecular weight of 214.26 g/mol. Its IUPAC name is 1-phenylhex-5-en-1-yn-3-yl acetate.

Molecular Properties

Compound Name1-phenylhex-5-en-1-yn-3-yl acetate
PubChem CID102073448
Molecular FormulaC14H14O2
Molecular Weight214.26 g/mol
Exact Mass214.10
IUPAC Name1-phenylhex-5-en-1-yn-3-yl acetate
SMILESC=CCC(C#Cc1ccccc1)OC(C)=O
InChIInChI=1S/C14H14O2/c1-3-7-14(16-12(2)15)11-10-13-8-5-4-6-9-13/h3-6,8-9,14H,1,7H2,2H3
InChIKeySPDGFAOJDYNCBK-UHFFFAOYSA-N
XLogP2.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.55
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

1-phenylhex-1-yn-3-yl acetate
CID 3718718
(4,4-dimethyl-1-phenylpent-1-yn-3-yl) acetate
CID 11345245
1-cyanobut-3-enyl acetate
CID 73018161
[1-(4-bromophenyl)-3-phenylprop-2-ynyl] acetate
CID 16752336
(2-methyl-1-phenylpent-4-enyl) acetate
CID 171782588
1-phenylhex-5-en-1-yn-3-ylbenzene
CID 11183874
(2-methyl-11-phenylundec-1-en-4,10-diyn-6-yl) acetate
CID 166437076
[(5S)-9-phenylnon-1-en-6-yn-5-yl] acetate
CID 44552479
N,N-diethyl-1-phenylhex-5-en-1-yn-3-amine
CID 4266736
[(3R)-3-methoxyoct-7-en-1-ynyl]benzene
CID 135042542
[(4R,7S)-7-acetyloxynona-1,8-dien-5-yn-4-yl] acetate;carbon monoxide;cobalt
CID 11386866
(4,4-dimethyl-3-prop-2-enoxypent-1-ynyl)benzene
CID 10977247

Frequently Asked Questions

What is the IUPAC name of 1-phenylhex-5-en-1-yn-3-yl acetate?
The IUPAC name of 1-phenylhex-5-en-1-yn-3-yl acetate (CID 102073448) is 1-phenylhex-5-en-1-yn-3-yl acetate.
What is the SMILES notation for 1-phenylhex-5-en-1-yn-3-yl acetate?
The canonical SMILES for 1-phenylhex-5-en-1-yn-3-yl acetate is C=CCC(C#Cc1ccccc1)OC(C)=O.
What is the InChIKey of 1-phenylhex-5-en-1-yn-3-yl acetate?
The InChIKey is SPDGFAOJDYNCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2/c1-3-7-14(16-12(2)15)11-10-13-8-5-4-6-9-13/h3-6,8-9,14H,1,7H2,2H3.
What are the key properties of 1-phenylhex-5-en-1-yn-3-yl acetate?
1-phenylhex-5-en-1-yn-3-yl acetate has a molecular weight of 214.26 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylhex-5-en-1-yn-3-yl acetate is sourced from PubChem (CID 102073448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).