(2S)-2-(4,8-dimethyltrideca-3,5,7,9,11-pentaen-2-ylideneamino)propanoic acid

C18H25NO2 — CID 91123917

IUPAC(2S)-2-(4,8-dimethyltrideca-3,5,7,9,11-pentaen-2-ylideneamino)propanoic acid
SMILESCC=CC=CC(C)=CC=CC(C)=C/C(C)=N/[C@@H](C)C(=O)O
InChIInChI=1S/C18H25NO2/c1-6-7-8-10-14(2)11-9-12-15(3)13-16(4)19-17(5)18(20)21/h6-13,17H,1-5H3,(H,20,21)/b7-6?,10-8?,12-9?,14-11?,15-13?,19-16+/t17-/m0/s1
InChIKeyJMVMBKQULMSEDF-SGTNLSEISA-N
MW287.40 g/mol
LogP4.50
Rot. Bonds7

About (2S)-2-(4,8-dimethyltrideca-3,5,7,9,11-pentaen-2-ylideneamino)propanoic acid

(2S)-2-(4,8-dimethyltrideca-3,5,7,9,11-pentaen-2-ylideneamino)propanoic acid (PubChem CID 91123917) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is (2S)-2-(4,8-dimethyltrideca-3,5,7,9,11-pentaen-2-ylideneamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4,8-dimethyltrideca-3,5,7,9,11-pentaen-2-ylideneamino)propanoic acid
PubChem CID91123917
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name(2S)-2-(4,8-dimethyltrideca-3,5,7,9,11-pentaen-2-ylideneamino)propanoic acid
SMILESCC=CC=CC(C)=CC=CC(C)=C/C(C)=N/[C@@H](C)C(=O)O
InChIInChI=1S/C18H25NO2/c1-6-7-8-10-14(2)11-9-12-15(3)13-16(4)19-17(5)18(20)21/h6-13,17H,1-5H3,(H,20,21)/b7-6?,10-8?,12-9?,14-11?,15-13?,19-16+/t17-/m0/s1
InChIKeyJMVMBKQULMSEDF-SGTNLSEISA-N
XLogP4.50
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.50
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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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
(2R)-5-cyclohexa-1,5-dien-1-yl-2H-pyrrole-2-carboxylic acid
CID 67873419
(2S)-2-(3,7-dimethylocta-2,4,6-trienylideneamino)propanoic acid
CID 90740411
(2S)-2-(4,8-dimethyltrideca-3,7,11-trien-2-ylideneamino)propanoic acid
CID 91197517
(2S)-2-[(2,6-dimethyl-10-methylidenedodeca-2,6,11-trienylidene)amino]propanoic acid
CID 91270066

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,8-dimethyltrideca-3,5,7,9,11-pentaen-2-ylideneamino)propanoic acid?
The IUPAC name of (2S)-2-(4,8-dimethyltrideca-3,5,7,9,11-pentaen-2-ylideneamino)propanoic acid (CID 91123917) is (2S)-2-(4,8-dimethyltrideca-3,5,7,9,11-pentaen-2-ylideneamino)propanoic acid.
What is the SMILES notation for (2S)-2-(4,8-dimethyltrideca-3,5,7,9,11-pentaen-2-ylideneamino)propanoic acid?
The canonical SMILES for (2S)-2-(4,8-dimethyltrideca-3,5,7,9,11-pentaen-2-ylideneamino)propanoic acid is CC=CC=CC(C)=CC=CC(C)=C/C(C)=N/[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-(4,8-dimethyltrideca-3,5,7,9,11-pentaen-2-ylideneamino)propanoic acid?
The InChIKey is JMVMBKQULMSEDF-SGTNLSEISA-N. The full InChI is InChI=1S/C18H25NO2/c1-6-7-8-10-14(2)11-9-12-15(3)13-16(4)19-17(5)18(20)21/h6-13,17H,1-5H3,(H,20,21)/b7-6?,10-8?,12-9?,14-11?,15-13?,19-16+/t17-/m0/s1.
What are the key properties of (2S)-2-(4,8-dimethyltrideca-3,5,7,9,11-pentaen-2-ylideneamino)propanoic acid?
(2S)-2-(4,8-dimethyltrideca-3,5,7,9,11-pentaen-2-ylideneamino)propanoic acid has a molecular weight of 287.40 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,8-dimethyltrideca-3,5,7,9,11-pentaen-2-ylideneamino)propanoic acid is sourced from PubChem (CID 91123917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).