methyl (Z)-2-cyano-3-propan-2-ylhex-2-enoate

C11H17NO2 — CID 140615200

IUPACmethyl (Z)-2-cyano-3-propan-2-ylhex-2-enoate
SMILESCCC/C(=C(\C#N)C(=O)OC)C(C)C
InChIInChI=1S/C11H17NO2/c1-5-6-9(8(2)3)10(7-12)11(13)14-4/h8H,5-6H2,1-4H3/b10-9-
InChIKeyIOYKDJFBZQFNHS-KTKRTIGZSA-N
MW195.26 g/mol
LogP2.44
Rot. Bonds4

About methyl (Z)-2-cyano-3-propan-2-ylhex-2-enoate

methyl (Z)-2-cyano-3-propan-2-ylhex-2-enoate (PubChem CID 140615200) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is methyl (Z)-2-cyano-3-propan-2-ylhex-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-cyano-3-propan-2-ylhex-2-enoate
PubChem CID140615200
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Namemethyl (Z)-2-cyano-3-propan-2-ylhex-2-enoate
SMILESCCC/C(=C(\C#N)C(=O)OC)C(C)C
InChIInChI=1S/C11H17NO2/c1-5-6-9(8(2)3)10(7-12)11(13)14-4/h8H,5-6H2,1-4H3/b10-9-
InChIKeyIOYKDJFBZQFNHS-KTKRTIGZSA-N
XLogP2.44
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 ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-2-cyano-3-propan-2-ylhex-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-amino-2-cyano-3-methylpent-2-enoate
CID 173446909
methyl 3-tert-butyl-2-cyano-4,4-dimethylpent-2-enoate
CID 134369183
CID 156594935
CID 156594935
methyl (2Z,4Z)-2,4-dicyano-3-propyl-5-pyrrolidin-1-ylocta-2,4-dienoate
CID 167061368
methyl 2-cyano-3,3-bis(2-cyanoethylamino)prop-2-enoate
CID 134987352
methyl (E)-3-amino-2-cyano-3-iodoprop-2-enoate
CID 5325210
dimethyl 2,3-dipropylbut-2-enedioate
CID 86118404
sodium (Z)-3-cyano-1,1-difluoro-4-methoxy-4-oxobut-2-en-2-olate
CID 55267215
2-cyano-5-methyl-3-propylhex-2-enoic acid
CID 173257951
methyl 2-cyano-3-(dimethylamino)but-2-enoate
CID 123934872
[(Z)-1-methoxy-2-propan-2-ylpent-1-enoxy]-trimethylsilane
CID 134877616
sodium (Z)-2-cyano-3-methoxy-1-methylsulfanyl-3-oxoprop-1-ene-1-thiolate
CID 135051095

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-cyano-3-propan-2-ylhex-2-enoate?
The IUPAC name of methyl (Z)-2-cyano-3-propan-2-ylhex-2-enoate (CID 140615200) is methyl (Z)-2-cyano-3-propan-2-ylhex-2-enoate.
What is the SMILES notation for methyl (Z)-2-cyano-3-propan-2-ylhex-2-enoate?
The canonical SMILES for methyl (Z)-2-cyano-3-propan-2-ylhex-2-enoate is CCC/C(=C(\C#N)C(=O)OC)C(C)C.
What is the InChIKey of methyl (Z)-2-cyano-3-propan-2-ylhex-2-enoate?
The InChIKey is IOYKDJFBZQFNHS-KTKRTIGZSA-N. The full InChI is InChI=1S/C11H17NO2/c1-5-6-9(8(2)3)10(7-12)11(13)14-4/h8H,5-6H2,1-4H3/b10-9-.
What are the key properties of methyl (Z)-2-cyano-3-propan-2-ylhex-2-enoate?
methyl (Z)-2-cyano-3-propan-2-ylhex-2-enoate has a molecular weight of 195.26 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-cyano-3-propan-2-ylhex-2-enoate is sourced from PubChem (CID 140615200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).