(Z)-2-cyano-4-methoxy-3-methylpent-2-enoic acid

C8H11NO3 — CID 174676083

IUPAC(Z)-2-cyano-4-methoxy-3-methylpent-2-enoic acid
SMILESCOC(C)/C(C)=C(/C#N)C(=O)O
InChIInChI=1S/C8H11NO3/c1-5(6(2)12-3)7(4-9)8(10)11/h6H,1-3H3,(H,10,11)/b7-5-
InChIKeyIGIOUKDYURSBAD-ALCCZGGFSA-N
MW169.18 g/mol
LogP0.95
Rot. Bonds3

About (Z)-2-cyano-4-methoxy-3-methylpent-2-enoic acid

(Z)-2-cyano-4-methoxy-3-methylpent-2-enoic acid (PubChem CID 174676083) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is (Z)-2-cyano-4-methoxy-3-methylpent-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-cyano-4-methoxy-3-methylpent-2-enoic acid
PubChem CID174676083
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name(Z)-2-cyano-4-methoxy-3-methylpent-2-enoic acid
SMILESCOC(C)/C(C)=C(/C#N)C(=O)O
InChIInChI=1S/C8H11NO3/c1-5(6(2)12-3)7(4-9)8(10)11/h6H,1-3H3,(H,10,11)/b7-5-
InChIKeyIGIOUKDYURSBAD-ALCCZGGFSA-N
XLogP0.95
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.95
H-Bond Donors ≤ 51
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'}

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Related Compounds

methyl 4-amino-2-cyano-3-methylpent-2-enoate
CID 173446909
2,3-dicyanobut-2-enoic acid
CID 172783175
2-cyano-3-methylsulfanylbut-2-enoic acid
CID 154271821
acetic acid;1-methoxy-N-(1-methoxyethyl)ethanamine
CID 173051578
2-methoxypropanoic acid;zirconium
CID 174567743
2-methoxypropanoic acid;titanium
CID 175177225
2-cyanoprop-2-enoic acid;2-methoxyprop-2-enoic acid
CID 174905541
4-methoxy-3-methylpent-2-enenitrile
CID 104865205
4-methoxy-2,3-dimethylpent-2-enal
CID 91559061
1-cyanoethyl methyl carbonate
CID 87981659
2-cyano-5-methyl-3-propylhex-2-enoic acid
CID 173257951
4-methoxy-3-oxo-2-(2-oxopropyl)pentanoic acid
CID 88614401

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-4-methoxy-3-methylpent-2-enoic acid?
The IUPAC name of (Z)-2-cyano-4-methoxy-3-methylpent-2-enoic acid (CID 174676083) is (Z)-2-cyano-4-methoxy-3-methylpent-2-enoic acid.
What is the SMILES notation for (Z)-2-cyano-4-methoxy-3-methylpent-2-enoic acid?
The canonical SMILES for (Z)-2-cyano-4-methoxy-3-methylpent-2-enoic acid is COC(C)/C(C)=C(/C#N)C(=O)O.
What is the InChIKey of (Z)-2-cyano-4-methoxy-3-methylpent-2-enoic acid?
The InChIKey is IGIOUKDYURSBAD-ALCCZGGFSA-N. The full InChI is InChI=1S/C8H11NO3/c1-5(6(2)12-3)7(4-9)8(10)11/h6H,1-3H3,(H,10,11)/b7-5-.
What are the key properties of (Z)-2-cyano-4-methoxy-3-methylpent-2-enoic acid?
(Z)-2-cyano-4-methoxy-3-methylpent-2-enoic acid has a molecular weight of 169.18 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-4-methoxy-3-methylpent-2-enoic acid is sourced from PubChem (CID 174676083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).