(4E,6Z)-2-amino-4-methylnona-4,6,8-trienoic acid;bromomethane

C11H18BrNO2 — CID 142823781

IUPAC(4E,6Z)-2-amino-4-methylnona-4,6,8-trienoic acid;bromomethane
SMILESC=C/C=C\C=C(/C)CC(N)C(=O)O.CBr
InChIInChI=1S/C10H15NO2.CH3Br/c1-3-4-5-6-8(2)7-9(11)10(12)13;1-2/h3-6,9H,1,7,11H2,2H3,(H,12,13);1H3/b5-4-,8-6+;
InChIKeyPKEFHBADZLGERC-NLAQHMENSA-N
MW276.17 g/mol
LogP2.49
Rot. Bonds5

About (4E,6Z)-2-amino-4-methylnona-4,6,8-trienoic acid;bromomethane

(4E,6Z)-2-amino-4-methylnona-4,6,8-trienoic acid;bromomethane (PubChem CID 142823781) has the molecular formula C11H18BrNO2 and a molecular weight of 276.17 g/mol. Its IUPAC name is (4E,6Z)-2-amino-4-methylnona-4,6,8-trienoic acid;bromomethane.

Molecular Properties

Compound Name(4E,6Z)-2-amino-4-methylnona-4,6,8-trienoic acid;bromomethane
PubChem CID142823781
Molecular FormulaC11H18BrNO2
Molecular Weight276.17 g/mol
Exact Mass275.05
IUPAC Name(4E,6Z)-2-amino-4-methylnona-4,6,8-trienoic acid;bromomethane
SMILESC=C/C=C\C=C(/C)CC(N)C(=O)O.CBr
InChIInChI=1S/C10H15NO2.CH3Br/c1-3-4-5-6-8(2)7-9(11)10(12)13;1-2/h3-6,9H,1,7,11H2,2H3,(H,12,13);1H3/b5-4-,8-6+;
InChIKeyPKEFHBADZLGERC-NLAQHMENSA-N
XLogP2.49
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.17
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,6Z)-2-amino-4-methylnona-4,6,8-trienoic acid;bromomethane?
The IUPAC name of (4E,6Z)-2-amino-4-methylnona-4,6,8-trienoic acid;bromomethane (CID 142823781) is (4E,6Z)-2-amino-4-methylnona-4,6,8-trienoic acid;bromomethane.
What is the SMILES notation for (4E,6Z)-2-amino-4-methylnona-4,6,8-trienoic acid;bromomethane?
The canonical SMILES for (4E,6Z)-2-amino-4-methylnona-4,6,8-trienoic acid;bromomethane is C=C/C=C\C=C(/C)CC(N)C(=O)O.CBr.
What is the InChIKey of (4E,6Z)-2-amino-4-methylnona-4,6,8-trienoic acid;bromomethane?
The InChIKey is PKEFHBADZLGERC-NLAQHMENSA-N. The full InChI is InChI=1S/C10H15NO2.CH3Br/c1-3-4-5-6-8(2)7-9(11)10(12)13;1-2/h3-6,9H,1,7,11H2,2H3,(H,12,13);1H3/b5-4-,8-6+;.
What are the key properties of (4E,6Z)-2-amino-4-methylnona-4,6,8-trienoic acid;bromomethane?
(4E,6Z)-2-amino-4-methylnona-4,6,8-trienoic acid;bromomethane has a molecular weight of 276.17 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6Z)-2-amino-4-methylnona-4,6,8-trienoic acid;bromomethane is sourced from PubChem (CID 142823781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).