(2S)-2-[(2,6-dimethyl-10-methylidenedodeca-2,6,11-trienylidene)amino]propanoic acid

C18H27NO2 — CID 91270066

IUPAC(2S)-2-[(2,6-dimethyl-10-methylidenedodeca-2,6,11-trienylidene)amino]propanoic acid
SMILESC=CC(=C)CCC=C(C)CCC=C(C)/C=N/[C@@H](C)C(=O)O
InChIInChI=1S/C18H27NO2/c1-6-14(2)9-7-10-15(3)11-8-12-16(4)13-19-17(5)18(20)21/h6,10,12-13,17H,1-2,7-9,11H2,3-5H3,(H,20,21)/b15-10?,16-12?,19-13+/t17-/m0/s1
InChIKeyYCOPSAISKGOUOW-ZARCLKQKSA-N
MW289.42 g/mol
LogP4.73
Rot. Bonds10

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

(2S)-2-[(2,6-dimethyl-10-methylidenedodeca-2,6,11-trienylidene)amino]propanoic acid (PubChem CID 91270066) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is (2S)-2-[(2,6-dimethyl-10-methylidenedodeca-2,6,11-trienylidene)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dimethyl-10-methylidenedodeca-2,6,11-trienylidene)amino]propanoic acid
PubChem CID91270066
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name(2S)-2-[(2,6-dimethyl-10-methylidenedodeca-2,6,11-trienylidene)amino]propanoic acid
SMILESC=CC(=C)CCC=C(C)CCC=C(C)/C=N/[C@@H](C)C(=O)O
InChIInChI=1S/C18H27NO2/c1-6-14(2)9-7-10-15(3)11-8-12-16(4)13-19-17(5)18(20)21/h6,10,12-13,17H,1-2,7-9,11H2,3-5H3,(H,20,21)/b15-10?,16-12?,19-13+/t17-/m0/s1
InChIKeyYCOPSAISKGOUOW-ZARCLKQKSA-N
XLogP4.73
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.73
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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Related Compounds

(2S)-2-[[(2E,4E)-3,7-dimethylocta-2,4,6-trienylidene]amino]propanoic acid
CID 60138447
(2S)-2-[[(2E)-2-methyl-6-methylideneocta-2,7-dienylidene]amino]propanoic acid
CID 60138452
(2S)-2-[[(2E,4E,6E,8E)-2,6-dimethyl-10-methylidenedodeca-2,4,6,8,11-pentaenylidene]amino]propanoic acid
CID 60138463
(2S)-2-[[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]propanoic acid
CID 60138474
(2S)-2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienylidene]amino]propanoic acid
CID 60138476
(2S)-2-[[(2E,6E)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienylidene]amino]propanoic acid
CID 60138483
(2S)-2-[[(2E,4E,6E,8E)-3,7,11-trimethyldodeca-2,4,6,8,10-pentaenylidene]amino]propanoic acid
CID 60138490
(2S)-2-[[(2E,4E)-2-methyl-6-methylideneocta-2,4,7-trienylidene]amino]propanoic acid
CID 60138503
2-[[(2E)-2-methyl-6-methylideneocta-2,7-dienylidene]amino]acetic acid
CID 89194429
2-[[(2E,6E)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienylidene]amino]acetic acid
CID 89194435
2-[[(2E,4E,6E,8E)-2,6-dimethyl-10-methylidenedodeca-2,4,6,8,11-pentaenylidene]amino]acetic acid
CID 89194436
(2S)-2-(3,7-dimethylocta-2,4,6-trienylideneamino)propanoic acid
CID 90740411

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dimethyl-10-methylidenedodeca-2,6,11-trienylidene)amino]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dimethyl-10-methylidenedodeca-2,6,11-trienylidene)amino]propanoic acid (CID 91270066) is (2S)-2-[(2,6-dimethyl-10-methylidenedodeca-2,6,11-trienylidene)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dimethyl-10-methylidenedodeca-2,6,11-trienylidene)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dimethyl-10-methylidenedodeca-2,6,11-trienylidene)amino]propanoic acid is C=CC(=C)CCC=C(C)CCC=C(C)/C=N/[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[(2,6-dimethyl-10-methylidenedodeca-2,6,11-trienylidene)amino]propanoic acid?
The InChIKey is YCOPSAISKGOUOW-ZARCLKQKSA-N. The full InChI is InChI=1S/C18H27NO2/c1-6-14(2)9-7-10-15(3)11-8-12-16(4)13-19-17(5)18(20)21/h6,10,12-13,17H,1-2,7-9,11H2,3-5H3,(H,20,21)/b15-10?,16-12?,19-13+/t17-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dimethyl-10-methylidenedodeca-2,6,11-trienylidene)amino]propanoic acid?
(2S)-2-[(2,6-dimethyl-10-methylidenedodeca-2,6,11-trienylidene)amino]propanoic acid has a molecular weight of 289.42 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dimethyl-10-methylidenedodeca-2,6,11-trienylidene)amino]propanoic acid is sourced from PubChem (CID 91270066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).