[(E,1R)-1-cyanooct-2-enyl] methyl carbonate

C11H17NO3 — CID 102182290

IUPAC[(E,1R)-1-cyanooct-2-enyl] methyl carbonate
SMILESCCCCC/C=C/[C@H](C#N)OC(=O)OC
InChIInChI=1S/C11H17NO3/c1-3-4-5-6-7-8-10(9-12)15-11(13)14-2/h7-8,10H,3-6H2,1-2H3/b8-7+/t10-/m1/s1
InChIKeyINSBSIRKRYWRNH-QROSGCPLSA-N
MW211.26 g/mol
LogP2.80
Rot. Bonds6

About [(E,1R)-1-cyanooct-2-enyl] methyl carbonate

[(E,1R)-1-cyanooct-2-enyl] methyl carbonate (PubChem CID 102182290) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is [(E,1R)-1-cyanooct-2-enyl] methyl carbonate.

Molecular Properties

Compound Name[(E,1R)-1-cyanooct-2-enyl] methyl carbonate
PubChem CID102182290
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name[(E,1R)-1-cyanooct-2-enyl] methyl carbonate
SMILESCCCCC/C=C/[C@H](C#N)OC(=O)OC
InChIInChI=1S/C11H17NO3/c1-3-4-5-6-7-8-10(9-12)15-11(13)14-2/h7-8,10H,3-6H2,1-2H3/b8-7+/t10-/m1/s1
InChIKeyINSBSIRKRYWRNH-QROSGCPLSA-N
XLogP2.80
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl [(E)-oct-3-en-2-yl] carbonate
CID 14170336
[(E)-1-acetyloxyoct-2-enyl] acetate
CID 88547351
methyl (E,2R)-2-acetyloxyhexadec-3-enoate
CID 102491537
[(E)-1-dimethoxyphosphorylhept-2-enyl] methyl carbonate
CID 11437437
N-[(E,1R,2R)-2-hydroxy-1-methoxynonadec-3-enyl]docosanamide
CID 126456785
3-methoxycarbonyltridec-4-enoic acid
CID 166068846
dimethyl 2-oct-1-enylbutanedioate
CID 57260825
N-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]acetamide
CID 10427441
(1-methoxy-1-oxopropan-2-yl) (Z)-docos-13-enoate
CID 174959223
N-[(E,2R,3S)-1,3-dihydroxyhexadec-4-en-2-yl]acetamide
CID 141483442
N-[(Z,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]acetamide
CID 10759678
methyl 9-hydroxyhexadec-7-enoate
CID 73069311

Frequently Asked Questions

What is the IUPAC name of [(E,1R)-1-cyanooct-2-enyl] methyl carbonate?
The IUPAC name of [(E,1R)-1-cyanooct-2-enyl] methyl carbonate (CID 102182290) is [(E,1R)-1-cyanooct-2-enyl] methyl carbonate.
What is the SMILES notation for [(E,1R)-1-cyanooct-2-enyl] methyl carbonate?
The canonical SMILES for [(E,1R)-1-cyanooct-2-enyl] methyl carbonate is CCCCC/C=C/[C@H](C#N)OC(=O)OC.
What is the InChIKey of [(E,1R)-1-cyanooct-2-enyl] methyl carbonate?
The InChIKey is INSBSIRKRYWRNH-QROSGCPLSA-N. The full InChI is InChI=1S/C11H17NO3/c1-3-4-5-6-7-8-10(9-12)15-11(13)14-2/h7-8,10H,3-6H2,1-2H3/b8-7+/t10-/m1/s1.
What are the key properties of [(E,1R)-1-cyanooct-2-enyl] methyl carbonate?
[(E,1R)-1-cyanooct-2-enyl] methyl carbonate has a molecular weight of 211.26 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R)-1-cyanooct-2-enyl] methyl carbonate is sourced from PubChem (CID 102182290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).