ethyl oct-1-yn-3-yl carbonate

C11H18O3 — CID 15190953

IUPACethyl oct-1-yn-3-yl carbonate
SMILESC#CC(CCCCC)OC(=O)OCC
InChIInChI=1S/C11H18O3/c1-4-7-8-9-10(5-2)14-11(12)13-6-3/h2,10H,4,6-9H2,1,3H3
InChIKeySREGFNCKGKAAHO-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.74
Rot. Bonds6

About ethyl oct-1-yn-3-yl carbonate

ethyl oct-1-yn-3-yl carbonate (PubChem CID 15190953) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl oct-1-yn-3-yl carbonate.

Molecular Properties

Compound Nameethyl oct-1-yn-3-yl carbonate
PubChem CID15190953
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl oct-1-yn-3-yl carbonate
SMILESC#CC(CCCCC)OC(=O)OCC
InChIInChI=1S/C11H18O3/c1-4-7-8-9-10(5-2)14-11(12)13-6-3/h2,10H,4,6-9H2,1,3H3
InChIKeySREGFNCKGKAAHO-UHFFFAOYSA-N
XLogP2.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.74
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

[(1S)-1-cyanohexyl] ethyl carbonate
CID 11492118
[(1R)-1-cyanohexyl] ethyl carbonate
CID 101208151
tert-butyl non-1-yn-3-yl carbonate
CID 101420781
ethyl 1-trimethylsilylhept-1-yn-3-yl carbonate
CID 10988906
3-ethoxyoct-1-yne
CID 20555693
ethyl 1,1,1-trichlorooctan-2-yl carbonate
CID 121219830
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hydroxyheptanoate
CID 12743783
ethyl 2-hexyloctanoate
CID 18373010
1-cyanoheptyl methyl carbonate
CID 10420302
ethyl 2-butyl-3-ethoxycarbonyloxyheptanoate
CID 122517268
ethyl 2-(1-ethoxycarbonyloxyethyl)hexanoate
CID 134283844

Frequently Asked Questions

What is the IUPAC name of ethyl oct-1-yn-3-yl carbonate?
The IUPAC name of ethyl oct-1-yn-3-yl carbonate (CID 15190953) is ethyl oct-1-yn-3-yl carbonate.
What is the SMILES notation for ethyl oct-1-yn-3-yl carbonate?
The canonical SMILES for ethyl oct-1-yn-3-yl carbonate is C#CC(CCCCC)OC(=O)OCC.
What is the InChIKey of ethyl oct-1-yn-3-yl carbonate?
The InChIKey is SREGFNCKGKAAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-7-8-9-10(5-2)14-11(12)13-6-3/h2,10H,4,6-9H2,1,3H3.
What are the key properties of ethyl oct-1-yn-3-yl carbonate?
ethyl oct-1-yn-3-yl carbonate has a molecular weight of 198.26 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl oct-1-yn-3-yl carbonate is sourced from PubChem (CID 15190953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).