(E)-4-isocyanato-2-methylhex-2-enoic acid

C8H11NO3 — CID 87109189

IUPAC(E)-4-isocyanato-2-methylhex-2-enoic acid
SMILESCCC(/C=C(\C)C(=O)O)N=C=O
InChIInChI=1S/C8H11NO3/c1-3-7(9-5-10)4-6(2)8(11)12/h4,7H,3H2,1-2H3,(H,11,12)/b6-4+
InChIKeyFYHZMSIMTBHIJH-GQCTYLIASA-N
MW169.18 g/mol
LogP1.13
Rot. Bonds4

About (E)-4-isocyanato-2-methylhex-2-enoic acid

(E)-4-isocyanato-2-methylhex-2-enoic acid (PubChem CID 87109189) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is (E)-4-isocyanato-2-methylhex-2-enoic acid.

Molecular Properties

Compound Name(E)-4-isocyanato-2-methylhex-2-enoic acid
PubChem CID87109189
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name(E)-4-isocyanato-2-methylhex-2-enoic acid
SMILESCCC(/C=C(\C)C(=O)O)N=C=O
InChIInChI=1S/C8H11NO3/c1-3-7(9-5-10)4-6(2)8(11)12/h4,7H,3H2,1-2H3,(H,11,12)/b6-4+
InChIKeyFYHZMSIMTBHIJH-GQCTYLIASA-N
XLogP1.13
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-isocyanato-2-methylhex-2-enoic acid?
The IUPAC name of (E)-4-isocyanato-2-methylhex-2-enoic acid (CID 87109189) is (E)-4-isocyanato-2-methylhex-2-enoic acid.
What is the SMILES notation for (E)-4-isocyanato-2-methylhex-2-enoic acid?
The canonical SMILES for (E)-4-isocyanato-2-methylhex-2-enoic acid is CCC(/C=C(\C)C(=O)O)N=C=O.
What is the InChIKey of (E)-4-isocyanato-2-methylhex-2-enoic acid?
The InChIKey is FYHZMSIMTBHIJH-GQCTYLIASA-N. The full InChI is InChI=1S/C8H11NO3/c1-3-7(9-5-10)4-6(2)8(11)12/h4,7H,3H2,1-2H3,(H,11,12)/b6-4+.
What are the key properties of (E)-4-isocyanato-2-methylhex-2-enoic acid?
(E)-4-isocyanato-2-methylhex-2-enoic acid has a molecular weight of 169.18 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-isocyanato-2-methylhex-2-enoic acid is sourced from PubChem (CID 87109189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).