2-[[(2E,6E)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienylidene]amino]acetic acid

C17H25NO2 — CID 89194435

IUPAC2-[[(2E,6E)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienylidene]amino]acetic acid
SMILESC=CC(=C)CC/C=C(\C)CC/C=C(C)/C=N/CC(=O)O
InChIInChI=1S/C17H25NO2/c1-5-14(2)8-6-9-15(3)10-7-11-16(4)12-18-13-17(19)20/h5,9,11-12H,1-2,6-8,10,13H2,3-4H3,(H,19,20)/b15-9+,16-11+,18-12+
InChIKeyHLVVMGDKWBWAFS-NTNWFZMISA-N
MW275.39 g/mol
LogP4.34
Rot. Bonds10

About 2-[[(2E,6E)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienylidene]amino]acetic acid

2-[[(2E,6E)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienylidene]amino]acetic acid (PubChem CID 89194435) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 2-[[(2E,6E)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienylidene]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2E,6E)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienylidene]amino]acetic acid
PubChem CID89194435
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name2-[[(2E,6E)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienylidene]amino]acetic acid
SMILESC=CC(=C)CC/C=C(\C)CC/C=C(C)/C=N/CC(=O)O
InChIInChI=1S/C17H25NO2/c1-5-14(2)8-6-9-15(3)10-7-11-16(4)12-18-13-17(19)20/h5,9,11-12H,1-2,6-8,10,13H2,3-4H3,(H,19,20)/b15-9+,16-11+,18-12+
InChIKeyHLVVMGDKWBWAFS-NTNWFZMISA-N
XLogP4.34
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2E,6E)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienylidene]amino]acetic acid?
The IUPAC name of 2-[[(2E,6E)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienylidene]amino]acetic acid (CID 89194435) is 2-[[(2E,6E)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienylidene]amino]acetic acid.
What is the SMILES notation for 2-[[(2E,6E)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienylidene]amino]acetic acid?
The canonical SMILES for 2-[[(2E,6E)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienylidene]amino]acetic acid is C=CC(=C)CC/C=C(\C)CC/C=C(C)/C=N/CC(=O)O.
What is the InChIKey of 2-[[(2E,6E)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienylidene]amino]acetic acid?
The InChIKey is HLVVMGDKWBWAFS-NTNWFZMISA-N. The full InChI is InChI=1S/C17H25NO2/c1-5-14(2)8-6-9-15(3)10-7-11-16(4)12-18-13-17(19)20/h5,9,11-12H,1-2,6-8,10,13H2,3-4H3,(H,19,20)/b15-9+,16-11+,18-12+.
What are the key properties of 2-[[(2E,6E)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienylidene]amino]acetic acid?
2-[[(2E,6E)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienylidene]amino]acetic acid has a molecular weight of 275.39 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E,6E)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienylidene]amino]acetic acid is sourced from PubChem (CID 89194435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).