methyl (E)-6-cyano-2,2,4-trimethylhex-5-enoate

C11H17NO2 — CID 170450776

IUPACmethyl (E)-6-cyano-2,2,4-trimethylhex-5-enoate
SMILESCOC(=O)C(C)(C)CC(C)/C=C/C#N
InChIInChI=1S/C11H17NO2/c1-9(6-5-7-12)8-11(2,3)10(13)14-4/h5-6,9H,8H2,1-4H3/b6-5+
InChIKeyJCJYGNPTJPJRDS-AATRIKPKSA-N
MW195.26 g/mol
LogP2.29
Rot. Bonds4

About methyl (E)-6-cyano-2,2,4-trimethylhex-5-enoate

methyl (E)-6-cyano-2,2,4-trimethylhex-5-enoate (PubChem CID 170450776) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is methyl (E)-6-cyano-2,2,4-trimethylhex-5-enoate.

Molecular Properties

Compound Namemethyl (E)-6-cyano-2,2,4-trimethylhex-5-enoate
PubChem CID170450776
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Namemethyl (E)-6-cyano-2,2,4-trimethylhex-5-enoate
SMILESCOC(=O)C(C)(C)CC(C)/C=C/C#N
InChIInChI=1S/C11H17NO2/c1-9(6-5-7-12)8-11(2,3)10(13)14-4/h5-6,9H,8H2,1-4H3/b6-5+
InChIKeyJCJYGNPTJPJRDS-AATRIKPKSA-N
XLogP2.29
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[(E,2R)-4-cyanobut-3-en-2-yl]propanedioate
CID 11506731
[(E,2R)-4-cyanobut-3-en-2-yl] acetate
CID 11412427
methyl 2,2-dimethyl-3-propan-2-ylsulfonylpropanoate
CID 79629782
(Z)-N-methoxy-N,2,2,4,7,9,9-heptamethyldec-5-enamide
CID 126704323
dimethyl 2-(2-methyl-3-oxopropyl)-2-prop-2-ynylpropanedioate
CID 24809222
azane;3-hydroxy-6-methoxy-5,5-dimethyl-6-oxohexanoic acid;hydrochloride
CID 174945891
methane;methyl 2,2-dimethylbutanoate
CID 161256043
3-methoxy-2,2-dimethyl-3-oxopropane-1-sulfonic acid
CID 117059672
(2Z)-4,8-dimethylnona-2,7-dienenitrile
CID 24972380
dimethyl 2-[(Z)-3-cyanoprop-2-enyl]propanedioate
CID 10442683
methoxysilyl 2,2,4-trimethylpentanoate
CID 174849362
methyl 3-(1-hydroxypropan-2-ylamino)-2,2-dimethylpropanoate
CID 79623523

Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-cyano-2,2,4-trimethylhex-5-enoate?
The IUPAC name of methyl (E)-6-cyano-2,2,4-trimethylhex-5-enoate (CID 170450776) is methyl (E)-6-cyano-2,2,4-trimethylhex-5-enoate.
What is the SMILES notation for methyl (E)-6-cyano-2,2,4-trimethylhex-5-enoate?
The canonical SMILES for methyl (E)-6-cyano-2,2,4-trimethylhex-5-enoate is COC(=O)C(C)(C)CC(C)/C=C/C#N.
What is the InChIKey of methyl (E)-6-cyano-2,2,4-trimethylhex-5-enoate?
The InChIKey is JCJYGNPTJPJRDS-AATRIKPKSA-N. The full InChI is InChI=1S/C11H17NO2/c1-9(6-5-7-12)8-11(2,3)10(13)14-4/h5-6,9H,8H2,1-4H3/b6-5+.
What are the key properties of methyl (E)-6-cyano-2,2,4-trimethylhex-5-enoate?
methyl (E)-6-cyano-2,2,4-trimethylhex-5-enoate has a molecular weight of 195.26 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-cyano-2,2,4-trimethylhex-5-enoate is sourced from PubChem (CID 170450776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).