[(1S)-1-cyanohexyl] ethyl carbonate

C10H17NO3 — CID 11492118

IUPAC[(1S)-1-cyanohexyl] ethyl carbonate
SMILESCCCCC[C@@H](C#N)OC(=O)OCC
InChIInChI=1S/C10H17NO3/c1-3-5-6-7-9(8-11)14-10(12)13-4-2/h9H,3-7H2,1-2H3/t9-/m0/s1
InChIKeySKEWUTPYLHGIMF-VIFPVBQESA-N
MW199.25 g/mol
LogP2.63
Rot. Bonds6

About [(1S)-1-cyanohexyl] ethyl carbonate

[(1S)-1-cyanohexyl] ethyl carbonate (PubChem CID 11492118) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is [(1S)-1-cyanohexyl] ethyl carbonate.

Molecular Properties

Compound Name[(1S)-1-cyanohexyl] ethyl carbonate
PubChem CID11492118
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name[(1S)-1-cyanohexyl] ethyl carbonate
SMILESCCCCC[C@@H](C#N)OC(=O)OCC
InChIInChI=1S/C10H17NO3/c1-3-5-6-7-9(8-11)14-10(12)13-4-2/h9H,3-7H2,1-2H3/t9-/m0/s1
InChIKeySKEWUTPYLHGIMF-VIFPVBQESA-N
XLogP2.63
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-cyanohexyl] ethyl carbonate
CID 101208151
1-cyanoheptyl methyl carbonate
CID 10420302
ethyl oct-1-yn-3-yl carbonate
CID 15190953
[(1S)-1-cyano-3-methylbutyl] ethyl carbonate
CID 102577018
[(1S)-1-cyanooctyl] propanoate
CID 71354114
ethyl 1,1,1-trichlorooctan-2-yl carbonate
CID 121219830
diethyl 2-cyano-3-pentylbutanedioate
CID 12743785
ethyl 1-trimethylsilylhept-1-yn-3-yl carbonate
CID 10988906
ethyl 2-(cyanomethyl)decanoate
CID 141068324
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
ethyl 2-hydroxyheptanoate
CID 12743783

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyanohexyl] ethyl carbonate?
The IUPAC name of [(1S)-1-cyanohexyl] ethyl carbonate (CID 11492118) is [(1S)-1-cyanohexyl] ethyl carbonate.
What is the SMILES notation for [(1S)-1-cyanohexyl] ethyl carbonate?
The canonical SMILES for [(1S)-1-cyanohexyl] ethyl carbonate is CCCCC[C@@H](C#N)OC(=O)OCC.
What is the InChIKey of [(1S)-1-cyanohexyl] ethyl carbonate?
The InChIKey is SKEWUTPYLHGIMF-VIFPVBQESA-N. The full InChI is InChI=1S/C10H17NO3/c1-3-5-6-7-9(8-11)14-10(12)13-4-2/h9H,3-7H2,1-2H3/t9-/m0/s1.
What are the key properties of [(1S)-1-cyanohexyl] ethyl carbonate?
[(1S)-1-cyanohexyl] ethyl carbonate has a molecular weight of 199.25 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyanohexyl] ethyl carbonate is sourced from PubChem (CID 11492118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).