2-[[(2E,4E,6E,8E)-2,6-dimethyl-10-methylidenedodeca-2,4,6,8,11-pentaenylidene]amino]acetic acid

C17H21NO2 — CID 89194436

IUPAC2-[[(2E,4E,6E,8E)-2,6-dimethyl-10-methylidenedodeca-2,4,6,8,11-pentaenylidene]amino]acetic acid
SMILESC=CC(=C)/C=C/C=C(C)/C=C/C=C(C)/C=N/CC(=O)O
InChIInChI=1S/C17H21NO2/c1-5-14(2)8-6-9-15(3)10-7-11-16(4)12-18-13-17(19)20/h5-12H,1-2,13H2,3-4H3,(H,19,20)/b8-6+,10-7+,15-9+,16-11+,18-12+
InChIKeyHIZNWNBXHONNQD-JIWVLCDISA-N
MW271.36 g/mol
LogP3.89
Rot. Bonds8

About 2-[[(2E,4E,6E,8E)-2,6-dimethyl-10-methylidenedodeca-2,4,6,8,11-pentaenylidene]amino]acetic acid

2-[[(2E,4E,6E,8E)-2,6-dimethyl-10-methylidenedodeca-2,4,6,8,11-pentaenylidene]amino]acetic acid (PubChem CID 89194436) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[[(2E,4E,6E,8E)-2,6-dimethyl-10-methylidenedodeca-2,4,6,8,11-pentaenylidene]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2E,4E,6E,8E)-2,6-dimethyl-10-methylidenedodeca-2,4,6,8,11-pentaenylidene]amino]acetic acid
PubChem CID89194436
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name2-[[(2E,4E,6E,8E)-2,6-dimethyl-10-methylidenedodeca-2,4,6,8,11-pentaenylidene]amino]acetic acid
SMILESC=CC(=C)/C=C/C=C(C)/C=C/C=C(C)/C=N/CC(=O)O
InChIInChI=1S/C17H21NO2/c1-5-14(2)8-6-9-15(3)10-7-11-16(4)12-18-13-17(19)20/h5-12H,1-2,13H2,3-4H3,(H,19,20)/b8-6+,10-7+,15-9+,16-11+,18-12+
InChIKeyHIZNWNBXHONNQD-JIWVLCDISA-N
XLogP3.89
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-[[(2E,4E,6E,8E)-2,6-dimethyl-10-methylidenedodeca-2,4,6,8,11-pentaenylidene]amino]acetic acid?
The IUPAC name of 2-[[(2E,4E,6E,8E)-2,6-dimethyl-10-methylidenedodeca-2,4,6,8,11-pentaenylidene]amino]acetic acid (CID 89194436) is 2-[[(2E,4E,6E,8E)-2,6-dimethyl-10-methylidenedodeca-2,4,6,8,11-pentaenylidene]amino]acetic acid.
What is the SMILES notation for 2-[[(2E,4E,6E,8E)-2,6-dimethyl-10-methylidenedodeca-2,4,6,8,11-pentaenylidene]amino]acetic acid?
The canonical SMILES for 2-[[(2E,4E,6E,8E)-2,6-dimethyl-10-methylidenedodeca-2,4,6,8,11-pentaenylidene]amino]acetic acid is C=CC(=C)/C=C/C=C(C)/C=C/C=C(C)/C=N/CC(=O)O.
What is the InChIKey of 2-[[(2E,4E,6E,8E)-2,6-dimethyl-10-methylidenedodeca-2,4,6,8,11-pentaenylidene]amino]acetic acid?
The InChIKey is HIZNWNBXHONNQD-JIWVLCDISA-N. The full InChI is InChI=1S/C17H21NO2/c1-5-14(2)8-6-9-15(3)10-7-11-16(4)12-18-13-17(19)20/h5-12H,1-2,13H2,3-4H3,(H,19,20)/b8-6+,10-7+,15-9+,16-11+,18-12+.
What are the key properties of 2-[[(2E,4E,6E,8E)-2,6-dimethyl-10-methylidenedodeca-2,4,6,8,11-pentaenylidene]amino]acetic acid?
2-[[(2E,4E,6E,8E)-2,6-dimethyl-10-methylidenedodeca-2,4,6,8,11-pentaenylidene]amino]acetic acid has a molecular weight of 271.36 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E,4E,6E,8E)-2,6-dimethyl-10-methylidenedodeca-2,4,6,8,11-pentaenylidene]amino]acetic acid is sourced from PubChem (CID 89194436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).