(Z)-3-methyl-2-(3-methylbut-3-en-2-ylideneamino)pent-2-enoic acid

C11H17NO2 — CID 88887621

IUPAC(Z)-3-methyl-2-(3-methylbut-3-en-2-ylideneamino)pent-2-enoic acid
SMILESC=C(C)/C(C)=N/C(C(=O)O)=C(/C)CC
InChIInChI=1S/C11H17NO2/c1-6-8(4)10(11(13)14)12-9(5)7(2)3/h2,6H2,1,3-5H3,(H,13,14)/b10-8-,12-9+
InChIKeyDEFZVWXCUIGSTR-XXBUAHSKSA-N
MW195.26 g/mol
LogP2.79
Rot. Bonds4

About (Z)-3-methyl-2-(3-methylbut-3-en-2-ylideneamino)pent-2-enoic acid

(Z)-3-methyl-2-(3-methylbut-3-en-2-ylideneamino)pent-2-enoic acid (PubChem CID 88887621) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is (Z)-3-methyl-2-(3-methylbut-3-en-2-ylideneamino)pent-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-methyl-2-(3-methylbut-3-en-2-ylideneamino)pent-2-enoic acid
PubChem CID88887621
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name(Z)-3-methyl-2-(3-methylbut-3-en-2-ylideneamino)pent-2-enoic acid
SMILESC=C(C)/C(C)=N/C(C(=O)O)=C(/C)CC
InChIInChI=1S/C11H17NO2/c1-6-8(4)10(11(13)14)12-9(5)7(2)3/h2,6H2,1,3-5H3,(H,13,14)/b10-8-,12-9+
InChIKeyDEFZVWXCUIGSTR-XXBUAHSKSA-N
XLogP2.79
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-methyl-2-(3-methylbut-3-en-2-ylideneamino)pent-2-enoic acid?
The IUPAC name of (Z)-3-methyl-2-(3-methylbut-3-en-2-ylideneamino)pent-2-enoic acid (CID 88887621) is (Z)-3-methyl-2-(3-methylbut-3-en-2-ylideneamino)pent-2-enoic acid.
What is the SMILES notation for (Z)-3-methyl-2-(3-methylbut-3-en-2-ylideneamino)pent-2-enoic acid?
The canonical SMILES for (Z)-3-methyl-2-(3-methylbut-3-en-2-ylideneamino)pent-2-enoic acid is C=C(C)/C(C)=N/C(C(=O)O)=C(/C)CC.
What is the InChIKey of (Z)-3-methyl-2-(3-methylbut-3-en-2-ylideneamino)pent-2-enoic acid?
The InChIKey is DEFZVWXCUIGSTR-XXBUAHSKSA-N. The full InChI is InChI=1S/C11H17NO2/c1-6-8(4)10(11(13)14)12-9(5)7(2)3/h2,6H2,1,3-5H3,(H,13,14)/b10-8-,12-9+.
What are the key properties of (Z)-3-methyl-2-(3-methylbut-3-en-2-ylideneamino)pent-2-enoic acid?
(Z)-3-methyl-2-(3-methylbut-3-en-2-ylideneamino)pent-2-enoic acid has a molecular weight of 195.26 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methyl-2-(3-methylbut-3-en-2-ylideneamino)pent-2-enoic acid is sourced from PubChem (CID 88887621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).