(2S)-2-(4,8-dimethyltrideca-3,7,11-trien-2-ylideneamino)propanoic acid

C18H29NO2 — CID 91197517

IUPAC(2S)-2-(4,8-dimethyltrideca-3,7,11-trien-2-ylideneamino)propanoic acid
SMILESCC=CCCC(C)=CCCC(C)=C/C(C)=N/[C@@H](C)C(=O)O
InChIInChI=1S/C18H29NO2/c1-6-7-8-10-14(2)11-9-12-15(3)13-16(4)19-17(5)18(20)21/h6-7,11,13,17H,8-10,12H2,1-5H3,(H,20,21)/b7-6?,14-11?,15-13?,19-16+/t17-/m0/s1
InChIKeyDUZROKOIWULFNL-ULIFTIBTSA-N
MW291.44 g/mol
LogP4.95
Rot. Bonds9

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

(2S)-2-(4,8-dimethyltrideca-3,7,11-trien-2-ylideneamino)propanoic acid (PubChem CID 91197517) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is (2S)-2-(4,8-dimethyltrideca-3,7,11-trien-2-ylideneamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4,8-dimethyltrideca-3,7,11-trien-2-ylideneamino)propanoic acid
PubChem CID91197517
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name(2S)-2-(4,8-dimethyltrideca-3,7,11-trien-2-ylideneamino)propanoic acid
SMILESCC=CCCC(C)=CCCC(C)=C/C(C)=N/[C@@H](C)C(=O)O
InChIInChI=1S/C18H29NO2/c1-6-7-8-10-14(2)11-9-12-15(3)13-16(4)19-17(5)18(20)21/h6-7,11,13,17H,8-10,12H2,1-5H3,(H,20,21)/b7-6?,14-11?,15-13?,19-16+/t17-/m0/s1
InChIKeyDUZROKOIWULFNL-ULIFTIBTSA-N
XLogP4.95
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.95
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,8-dimethyltrideca-3,7,11-trien-2-ylideneamino)propanoic acid?
The IUPAC name of (2S)-2-(4,8-dimethyltrideca-3,7,11-trien-2-ylideneamino)propanoic acid (CID 91197517) is (2S)-2-(4,8-dimethyltrideca-3,7,11-trien-2-ylideneamino)propanoic acid.
What is the SMILES notation for (2S)-2-(4,8-dimethyltrideca-3,7,11-trien-2-ylideneamino)propanoic acid?
The canonical SMILES for (2S)-2-(4,8-dimethyltrideca-3,7,11-trien-2-ylideneamino)propanoic acid is CC=CCCC(C)=CCCC(C)=C/C(C)=N/[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-(4,8-dimethyltrideca-3,7,11-trien-2-ylideneamino)propanoic acid?
The InChIKey is DUZROKOIWULFNL-ULIFTIBTSA-N. The full InChI is InChI=1S/C18H29NO2/c1-6-7-8-10-14(2)11-9-12-15(3)13-16(4)19-17(5)18(20)21/h6-7,11,13,17H,8-10,12H2,1-5H3,(H,20,21)/b7-6?,14-11?,15-13?,19-16+/t17-/m0/s1.
What are the key properties of (2S)-2-(4,8-dimethyltrideca-3,7,11-trien-2-ylideneamino)propanoic acid?
(2S)-2-(4,8-dimethyltrideca-3,7,11-trien-2-ylideneamino)propanoic acid has a molecular weight of 291.44 g/mol, XLogP of 4.95, 9 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-3,7,11-trien-2-ylideneamino)propanoic acid is sourced from PubChem (CID 91197517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).