2-cyano-5-methyl-3-propylhex-2-enoic acid

C11H17NO2 — CID 173257951

IUPAC2-cyano-5-methyl-3-propylhex-2-enoic acid
SMILESCCCC(CC(C)C)=C(C#N)C(=O)O
InChIInChI=1S/C11H17NO2/c1-4-5-9(6-8(2)3)10(7-12)11(13)14/h8H,4-6H2,1-3H3,(H,13,14)
InChIKeyUZDRGINZHPOFDZ-UHFFFAOYSA-N
MW195.26 g/mol
LogP2.74
Rot. Bonds5

About 2-cyano-5-methyl-3-propylhex-2-enoic acid

2-cyano-5-methyl-3-propylhex-2-enoic acid (PubChem CID 173257951) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 2-cyano-5-methyl-3-propylhex-2-enoic acid.

Molecular Properties

Compound Name2-cyano-5-methyl-3-propylhex-2-enoic acid
PubChem CID173257951
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name2-cyano-5-methyl-3-propylhex-2-enoic acid
SMILESCCCC(CC(C)C)=C(C#N)C(=O)O
InChIInChI=1S/C11H17NO2/c1-4-5-9(6-8(2)3)10(7-12)11(13)14/h8H,4-6H2,1-3H3,(H,13,14)
InChIKeyUZDRGINZHPOFDZ-UHFFFAOYSA-N
XLogP2.74
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(E)-2-cyano-3-ethylhex-2-enoic acid
CID 130430300
4-methyl-2-oxopentanoic acid;2-oxopentanoic acid
CID 159940817
2-cyano-5-methylsulfanyl-3-(2-methylsulfanylethyl)pent-2-enoic acid
CID 174464302
methyl (Z)-2-cyano-3-propan-2-ylhex-2-enoate
CID 140615200
(2Z)-2-(1-cyano-3-hydroxy-2-oxobutylidene)octanoic acid
CID 146222272
2-cyano-3,3-bis(ethylsulfanyl)prop-2-enoic acid
CID 172763710
2,3-dicyanobut-2-enoic acid
CID 172783175
2-[chloro(cyano)methylidene]pentanoic acid
CID 87221585
2-hydroxy-3-propylhept-2-enoic acid
CID 173086337
(Z)-2-cyano-3-ethyl-4-phenylpent-2-enoic acid
CID 70301287
(Z)-2-cyano-4-methoxy-3-methylpent-2-enoic acid
CID 174676083
3-methylbutanoic acid;pentanoic acid
CID 87150377

Frequently Asked Questions

What is the IUPAC name of 2-cyano-5-methyl-3-propylhex-2-enoic acid?
The IUPAC name of 2-cyano-5-methyl-3-propylhex-2-enoic acid (CID 173257951) is 2-cyano-5-methyl-3-propylhex-2-enoic acid.
What is the SMILES notation for 2-cyano-5-methyl-3-propylhex-2-enoic acid?
The canonical SMILES for 2-cyano-5-methyl-3-propylhex-2-enoic acid is CCCC(CC(C)C)=C(C#N)C(=O)O.
What is the InChIKey of 2-cyano-5-methyl-3-propylhex-2-enoic acid?
The InChIKey is UZDRGINZHPOFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-4-5-9(6-8(2)3)10(7-12)11(13)14/h8H,4-6H2,1-3H3,(H,13,14).
What are the key properties of 2-cyano-5-methyl-3-propylhex-2-enoic acid?
2-cyano-5-methyl-3-propylhex-2-enoic acid has a molecular weight of 195.26 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-5-methyl-3-propylhex-2-enoic acid is sourced from PubChem (CID 173257951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).