9-bicyclo[6.1.0]non-4-ynylmethyl hexanoate

C16H24O2 — CID 166809617

IUPAC9-bicyclo[6.1.0]non-4-ynylmethyl hexanoate
SMILESCCCCCC(=O)OCC1C2CCC#CCCC21
InChIInChI=1S/C16H24O2/c1-2-3-6-11-16(17)18-12-15-13-9-7-4-5-8-10-14(13)15/h13-15H,2-3,6-12H2,1H3
InChIKeyWDAODQWSEIXJQL-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.55
Rot. Bonds6

About 9-bicyclo[6.1.0]non-4-ynylmethyl hexanoate

9-bicyclo[6.1.0]non-4-ynylmethyl hexanoate (PubChem CID 166809617) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 9-bicyclo[6.1.0]non-4-ynylmethyl hexanoate.

Molecular Properties

Compound Name9-bicyclo[6.1.0]non-4-ynylmethyl hexanoate
PubChem CID166809617
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name9-bicyclo[6.1.0]non-4-ynylmethyl hexanoate
SMILESCCCCCC(=O)OCC1C2CCC#CCCC21
InChIInChI=1S/C16H24O2/c1-2-3-6-11-16(17)18-12-15-13-9-7-4-5-8-10-14(13)15/h13-15H,2-3,6-12H2,1H3
InChIKeyWDAODQWSEIXJQL-UHFFFAOYSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.55
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

[4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298146
[(1R,2S)-2-(hexadecanoyloxymethyl)-3-(hydroxymethyl)cyclopropyl]methyl hexadecanoate
CID 11365499
[2-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298144
cycloheptylmethyl hexanoate
CID 54549126
cyclobutylmethyl octanoate
CID 176885511
[(1S,2S)-2-(octanoyloxymethyl)cyclohexyl]methyl octanoate
CID 10862202
cycloheptylmethyl tridecanoate
CID 54548120
[2-octanoyloxy-3-(octanoyloxymethyl)cyclohexyl]methyl octanoate
CID 102393975
[4-(pentanoyloxymethyl)cyclohexyl]methyl pentanoate
CID 101298142
2-[2-[7-[[(1S,2R,3S)-2-but-3-enyl-3-butylcyclopropyl]methoxycarbonylamino]heptanoyloxy]ethoxy]ethyl 7-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]heptanoate
CID 170000131
propyl docosanoate
CID 3015299
(2-ethoxy-2-methylpropyl) 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate
CID 155069984

Frequently Asked Questions

What is the IUPAC name of 9-bicyclo[6.1.0]non-4-ynylmethyl hexanoate?
The IUPAC name of 9-bicyclo[6.1.0]non-4-ynylmethyl hexanoate (CID 166809617) is 9-bicyclo[6.1.0]non-4-ynylmethyl hexanoate.
What is the SMILES notation for 9-bicyclo[6.1.0]non-4-ynylmethyl hexanoate?
The canonical SMILES for 9-bicyclo[6.1.0]non-4-ynylmethyl hexanoate is CCCCCC(=O)OCC1C2CCC#CCCC21.
What is the InChIKey of 9-bicyclo[6.1.0]non-4-ynylmethyl hexanoate?
The InChIKey is WDAODQWSEIXJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-2-3-6-11-16(17)18-12-15-13-9-7-4-5-8-10-14(13)15/h13-15H,2-3,6-12H2,1H3.
What are the key properties of 9-bicyclo[6.1.0]non-4-ynylmethyl hexanoate?
9-bicyclo[6.1.0]non-4-ynylmethyl hexanoate has a molecular weight of 248.37 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bicyclo[6.1.0]non-4-ynylmethyl hexanoate is sourced from PubChem (CID 166809617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).