(Z)-4-methylidene-6-(methylideneamino)-2-(propan-2-ylamino)hex-5-enoic acid

C11H18N2O2 — CID 143394007

IUPAC(Z)-4-methylidene-6-(methylideneamino)-2-(propan-2-ylamino)hex-5-enoic acid
SMILESC=N/C=C\C(=C)CC(NC(C)C)C(=O)O
InChIInChI=1S/C11H18N2O2/c1-8(2)13-10(11(14)15)7-9(3)5-6-12-4/h5-6,8,10,13H,3-4,7H2,1-2H3,(H,14,15)/b6-5-
InChIKeyBRISHCIZNHDRQI-WAYWQWQTSA-N
MW210.28 g/mol
LogP1.60
Rot. Bonds7

About (Z)-4-methylidene-6-(methylideneamino)-2-(propan-2-ylamino)hex-5-enoic acid

(Z)-4-methylidene-6-(methylideneamino)-2-(propan-2-ylamino)hex-5-enoic acid (PubChem CID 143394007) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is (Z)-4-methylidene-6-(methylideneamino)-2-(propan-2-ylamino)hex-5-enoic acid.

Molecular Properties

Compound Name(Z)-4-methylidene-6-(methylideneamino)-2-(propan-2-ylamino)hex-5-enoic acid
PubChem CID143394007
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name(Z)-4-methylidene-6-(methylideneamino)-2-(propan-2-ylamino)hex-5-enoic acid
SMILESC=N/C=C\C(=C)CC(NC(C)C)C(=O)O
InChIInChI=1S/C11H18N2O2/c1-8(2)13-10(11(14)15)7-9(3)5-6-12-4/h5-6,8,10,13H,3-4,7H2,1-2H3,(H,14,15)/b6-5-
InChIKeyBRISHCIZNHDRQI-WAYWQWQTSA-N
XLogP1.60
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-methylidene-6-(methylideneamino)-2-(propan-2-ylamino)hex-5-enoic acid?
The IUPAC name of (Z)-4-methylidene-6-(methylideneamino)-2-(propan-2-ylamino)hex-5-enoic acid (CID 143394007) is (Z)-4-methylidene-6-(methylideneamino)-2-(propan-2-ylamino)hex-5-enoic acid.
What is the SMILES notation for (Z)-4-methylidene-6-(methylideneamino)-2-(propan-2-ylamino)hex-5-enoic acid?
The canonical SMILES for (Z)-4-methylidene-6-(methylideneamino)-2-(propan-2-ylamino)hex-5-enoic acid is C=N/C=C\C(=C)CC(NC(C)C)C(=O)O.
What is the InChIKey of (Z)-4-methylidene-6-(methylideneamino)-2-(propan-2-ylamino)hex-5-enoic acid?
The InChIKey is BRISHCIZNHDRQI-WAYWQWQTSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-8(2)13-10(11(14)15)7-9(3)5-6-12-4/h5-6,8,10,13H,3-4,7H2,1-2H3,(H,14,15)/b6-5-.
What are the key properties of (Z)-4-methylidene-6-(methylideneamino)-2-(propan-2-ylamino)hex-5-enoic acid?
(Z)-4-methylidene-6-(methylideneamino)-2-(propan-2-ylamino)hex-5-enoic acid has a molecular weight of 210.28 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-methylidene-6-(methylideneamino)-2-(propan-2-ylamino)hex-5-enoic acid is sourced from PubChem (CID 143394007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).