3-hydroxypentan-3-yl 2-cyano-3-methylbut-2-enoate

C11H17NO3 — CID 175378092

IUPAC3-hydroxypentan-3-yl 2-cyano-3-methylbut-2-enoate
SMILESCCC(O)(CC)OC(=O)C(C#N)=C(C)C
InChIInChI=1S/C11H17NO3/c1-5-11(14,6-2)15-10(13)9(7-12)8(3)4/h14H,5-6H2,1-4H3
InChIKeyJZQJGJLYAABQCU-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.90
Rot. Bonds4

About 3-hydroxypentan-3-yl 2-cyano-3-methylbut-2-enoate

3-hydroxypentan-3-yl 2-cyano-3-methylbut-2-enoate (PubChem CID 175378092) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 3-hydroxypentan-3-yl 2-cyano-3-methylbut-2-enoate.

Molecular Properties

Compound Name3-hydroxypentan-3-yl 2-cyano-3-methylbut-2-enoate
PubChem CID175378092
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name3-hydroxypentan-3-yl 2-cyano-3-methylbut-2-enoate
SMILESCCC(O)(CC)OC(=O)C(C#N)=C(C)C
InChIInChI=1S/C11H17NO3/c1-5-11(14,6-2)15-10(13)9(7-12)8(3)4/h14H,5-6H2,1-4H3
InChIKeyJZQJGJLYAABQCU-UHFFFAOYSA-N
XLogP1.90
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxypentan-3-yl 2-cyano-3-methylbut-2-enoate?
The IUPAC name of 3-hydroxypentan-3-yl 2-cyano-3-methylbut-2-enoate (CID 175378092) is 3-hydroxypentan-3-yl 2-cyano-3-methylbut-2-enoate.
What is the SMILES notation for 3-hydroxypentan-3-yl 2-cyano-3-methylbut-2-enoate?
The canonical SMILES for 3-hydroxypentan-3-yl 2-cyano-3-methylbut-2-enoate is CCC(O)(CC)OC(=O)C(C#N)=C(C)C.
What is the InChIKey of 3-hydroxypentan-3-yl 2-cyano-3-methylbut-2-enoate?
The InChIKey is JZQJGJLYAABQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-5-11(14,6-2)15-10(13)9(7-12)8(3)4/h14H,5-6H2,1-4H3.
What are the key properties of 3-hydroxypentan-3-yl 2-cyano-3-methylbut-2-enoate?
3-hydroxypentan-3-yl 2-cyano-3-methylbut-2-enoate has a molecular weight of 211.26 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypentan-3-yl 2-cyano-3-methylbut-2-enoate is sourced from PubChem (CID 175378092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).