tert-butyl non-1-yn-3-yl carbonate

C14H24O3 — CID 101420781

IUPACtert-butyl non-1-yn-3-yl carbonate
SMILESC#CC(CCCCCC)OC(=O)OC(C)(C)C
InChIInChI=1S/C14H24O3/c1-6-8-9-10-11-12(7-2)16-13(15)17-14(3,4)5/h2,12H,6,8-11H2,1,3-5H3
InChIKeyXRFDYPKEKWRWGF-UHFFFAOYSA-N
MW240.34 g/mol
LogP3.91
Rot. Bonds6

About tert-butyl non-1-yn-3-yl carbonate

tert-butyl non-1-yn-3-yl carbonate (PubChem CID 101420781) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is tert-butyl non-1-yn-3-yl carbonate.

Molecular Properties

Compound Nametert-butyl non-1-yn-3-yl carbonate
PubChem CID101420781
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Nametert-butyl non-1-yn-3-yl carbonate
SMILESC#CC(CCCCCC)OC(=O)OC(C)(C)C
InChIInChI=1S/C14H24O3/c1-6-8-9-10-11-12(7-2)16-13(15)17-14(3,4)5/h2,12H,6,8-11H2,1,3-5H3
InChIKeyXRFDYPKEKWRWGF-UHFFFAOYSA-N
XLogP3.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.91
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

tert-butyl nonadecan-10-yl carbonate
CID 176728212
ethyl oct-1-yn-3-yl carbonate
CID 15190953
tert-butyl decan-4-yl carbonate
CID 88667315
tert-butyl [(4R,5S)-4-methyltridec-2-yn-5-yl] carbonate
CID 10543010
tert-butyl [(4R)-heptadec-1-en-4-yl] carbonate
CID 46834775
tert-butyl 2-butyloctanoate
CID 141041345
tert-butyl heptyl carbonate
CID 14883661
tert-butyl dodecyl carbonate
CID 13437280
tert-butyl 2-aminooctadecanoate
CID 85318598
tert-butyl 2-propyldecanoate
CID 141018568
2,2-dimethyl-3-(2-oct-1-yn-3-yloxypropan-2-yl)undecane
CID 152731804
3-[(2-methylpropan-2-yl)oxycarbonyl]undecanoic acid
CID 15500493

Frequently Asked Questions

What is the IUPAC name of tert-butyl non-1-yn-3-yl carbonate?
The IUPAC name of tert-butyl non-1-yn-3-yl carbonate (CID 101420781) is tert-butyl non-1-yn-3-yl carbonate.
What is the SMILES notation for tert-butyl non-1-yn-3-yl carbonate?
The canonical SMILES for tert-butyl non-1-yn-3-yl carbonate is C#CC(CCCCCC)OC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl non-1-yn-3-yl carbonate?
The InChIKey is XRFDYPKEKWRWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-6-8-9-10-11-12(7-2)16-13(15)17-14(3,4)5/h2,12H,6,8-11H2,1,3-5H3.
What are the key properties of tert-butyl non-1-yn-3-yl carbonate?
tert-butyl non-1-yn-3-yl carbonate has a molecular weight of 240.34 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl non-1-yn-3-yl carbonate is sourced from PubChem (CID 101420781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).