7-cyanohept-3-ynyl acetate

C10H13NO2 — CID 102340058

IUPAC7-cyanohept-3-ynyl acetate
SMILESCC(=O)OCCC#CCCCC#N
InChIInChI=1S/C10H13NO2/c1-10(12)13-9-7-5-3-2-4-6-8-11/h2,4,6-7,9H2,1H3
InChIKeyNNYVPJGSWJIUBG-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.64
Rot. Bonds4

About 7-cyanohept-3-ynyl acetate

7-cyanohept-3-ynyl acetate (PubChem CID 102340058) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 7-cyanohept-3-ynyl acetate.

Molecular Properties

Compound Name7-cyanohept-3-ynyl acetate
PubChem CID102340058
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name7-cyanohept-3-ynyl acetate
SMILESCC(=O)OCCC#CCCCC#N
InChIInChI=1S/C10H13NO2/c1-10(12)13-9-7-5-3-2-4-6-8-11/h2,4,6-7,9H2,1H3
InChIKeyNNYVPJGSWJIUBG-UHFFFAOYSA-N
XLogP1.64
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-cyanoethyl acetate;ethane
CID 145130643
hex-3-ynyl acetate
CID 11622344
5-acetyloxypent-3-ynyl acetate
CID 58361952
12-chlorododec-7-ynyl acetate
CID 134994836
[(5E,7E)-12-acetyloxydodeca-5,7-dien-3,9-diynyl] acetate
CID 139252459
6-bromohex-5-ynyl acetate
CID 122444805
dodec-10-ynyl acetate
CID 13135130
3-thiocyanatopropyl acetate
CID 10820856
11-acetyloxyundecyl acetate
CID 87784419
11-tri(propan-2-yl)silylundec-10-ynyl acetate
CID 101472039
7-(1,3-dioxolan-2-yl)hept-4-ynyl acetate
CID 11322103
2-cyanoethyl 5-cyano-2,2-dimethylpentanoate
CID 88550008

Frequently Asked Questions

What is the IUPAC name of 7-cyanohept-3-ynyl acetate?
The IUPAC name of 7-cyanohept-3-ynyl acetate (CID 102340058) is 7-cyanohept-3-ynyl acetate.
What is the SMILES notation for 7-cyanohept-3-ynyl acetate?
The canonical SMILES for 7-cyanohept-3-ynyl acetate is CC(=O)OCCC#CCCCC#N.
What is the InChIKey of 7-cyanohept-3-ynyl acetate?
The InChIKey is NNYVPJGSWJIUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-10(12)13-9-7-5-3-2-4-6-8-11/h2,4,6-7,9H2,1H3.
What are the key properties of 7-cyanohept-3-ynyl acetate?
7-cyanohept-3-ynyl acetate has a molecular weight of 179.22 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyanohept-3-ynyl acetate is sourced from PubChem (CID 102340058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).