(1R,2S)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1,2,3-tricarboxylic acid

C21H32O7 — CID 139589921

IUPAC(1R,2S)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1,2,3-tricarboxylic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CO[C@@H](C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C21H32O7/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-28-19(21(26)27)17(20(24)25)13-18(22)23/h7,9,11,17,19H,5-6,8,10,12-13H2,1-4H3,(H,22,23)(H,24,25)(H,26,27)/b15-9+,16-11+/t17?,19-/m1/s1
InChIKeyWNCOHPCRBBRDAX-VXHPAAODSA-N
MW396.48 g/mol
LogP4.05
Rot. Bonds14

About (1R,2S)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1,2,3-tricarboxylic acid

(1R,2S)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1,2,3-tricarboxylic acid (PubChem CID 139589921) has the molecular formula C21H32O7 and a molecular weight of 396.48 g/mol. Its IUPAC name is (1R,2S)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name(1R,2S)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1,2,3-tricarboxylic acid
PubChem CID139589921
Molecular FormulaC21H32O7
Molecular Weight396.48 g/mol
Exact Mass396.21
IUPAC Name(1R,2S)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1,2,3-tricarboxylic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CO[C@@H](C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C21H32O7/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-28-19(21(26)27)17(20(24)25)13-18(22)23/h7,9,11,17,19H,5-6,8,10,12-13H2,1-4H3,(H,22,23)(H,24,25)(H,26,27)/b15-9+,16-11+/t17?,19-/m1/s1
InChIKeyWNCOHPCRBBRDAX-VXHPAAODSA-N
XLogP4.05
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1,2,3-tricarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1,2,3-tricarboxylic acid?
The IUPAC name of (1R,2S)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1,2,3-tricarboxylic acid (CID 139589921) is (1R,2S)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1,2,3-tricarboxylic acid.
What is the SMILES notation for (1R,2S)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1,2,3-tricarboxylic acid?
The canonical SMILES for (1R,2S)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1,2,3-tricarboxylic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CO[C@@H](C(=O)O)C(CC(=O)O)C(=O)O.
What is the InChIKey of (1R,2S)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1,2,3-tricarboxylic acid?
The InChIKey is WNCOHPCRBBRDAX-VXHPAAODSA-N. The full InChI is InChI=1S/C21H32O7/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-28-19(21(26)27)17(20(24)25)13-18(22)23/h7,9,11,17,19H,5-6,8,10,12-13H2,1-4H3,(H,22,23)(H,24,25)(H,26,27)/b15-9+,16-11+/t17?,19-/m1/s1.
What are the key properties of (1R,2S)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1,2,3-tricarboxylic acid?
(1R,2S)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1,2,3-tricarboxylic acid has a molecular weight of 396.48 g/mol, XLogP of 4.05, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 139589921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).