1-(2-ethynylphenyl)hept-2-ynyl acetate

C17H18O2 — CID 135077235

IUPAC1-(2-ethynylphenyl)hept-2-ynyl acetate
SMILESC#Cc1ccccc1C(C#CCCCC)OC(C)=O
InChIInChI=1S/C17H18O2/c1-4-6-7-8-13-17(19-14(3)18)16-12-10-9-11-15(16)5-2/h2,9-12,17H,4,6-7H2,1,3H3
InChIKeyCEFMETLOPQWRIK-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.47
Rot. Bonds4

About 1-(2-ethynylphenyl)hept-2-ynyl acetate

1-(2-ethynylphenyl)hept-2-ynyl acetate (PubChem CID 135077235) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-(2-ethynylphenyl)hept-2-ynyl acetate.

Molecular Properties

Compound Name1-(2-ethynylphenyl)hept-2-ynyl acetate
PubChem CID135077235
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name1-(2-ethynylphenyl)hept-2-ynyl acetate
SMILESC#Cc1ccccc1C(C#CCCCC)OC(C)=O
InChIInChI=1S/C17H18O2/c1-4-6-7-8-13-17(19-14(3)18)16-12-10-9-11-15(16)5-2/h2,9-12,17H,4,6-7H2,1,3H3
InChIKeyCEFMETLOPQWRIK-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethynylphenyl)hept-2-ynyl 2,2-dimethylpropanoate
CID 102467530
[2-[1-[1-(2-acetyloxyphenyl)hept-2-ynylsulfanyl]hept-2-ynyl]phenyl] acetate
CID 68810923
methyl [(1S)-1-phenylhept-2-ynyl] carbonate
CID 102499656
methyl 1-phenyloct-2-ynyl carbonate
CID 11054408
dimethyl 2-(2-ethynylphenyl)propanedioate
CID 101493084
2-(1-hydroxyhept-2-ynyl)phenol
CID 23727446
[(2-tridec-1-ynylphenyl)-(5-trimethylsilylfuran-3-yl)methyl] acetate
CID 19885946
1-(2-acetylphenyl)but-2-ynyl acetate
CID 102041122
diethyl 2-(2-hept-1-ynylphenyl)propanedioate
CID 11566127
1-(2-chlorophenyl)pentyl acetate
CID 141200843
2-hex-1-ynylbenzoyl chloride
CID 10727684
2-[(1S)-1-acetyloxypentyl]benzoic acid
CID 71606428

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethynylphenyl)hept-2-ynyl acetate?
The IUPAC name of 1-(2-ethynylphenyl)hept-2-ynyl acetate (CID 135077235) is 1-(2-ethynylphenyl)hept-2-ynyl acetate.
What is the SMILES notation for 1-(2-ethynylphenyl)hept-2-ynyl acetate?
The canonical SMILES for 1-(2-ethynylphenyl)hept-2-ynyl acetate is C#Cc1ccccc1C(C#CCCCC)OC(C)=O.
What is the InChIKey of 1-(2-ethynylphenyl)hept-2-ynyl acetate?
The InChIKey is CEFMETLOPQWRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2/c1-4-6-7-8-13-17(19-14(3)18)16-12-10-9-11-15(16)5-2/h2,9-12,17H,4,6-7H2,1,3H3.
What are the key properties of 1-(2-ethynylphenyl)hept-2-ynyl acetate?
1-(2-ethynylphenyl)hept-2-ynyl acetate has a molecular weight of 254.33 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethynylphenyl)hept-2-ynyl acetate is sourced from PubChem (CID 135077235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).