1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylic acid

C21H32O7 — CID 139655705

IUPAC1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCOC(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)
InChIKeyWNCOHPCRBBRDAX-UHFFFAOYSA-N
MW396.48 g/mol
LogP4.05
Rot. Bonds14

About 1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylic acid

1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylic acid (PubChem CID 139655705) has the molecular formula C21H32O7 and a molecular weight of 396.48 g/mol. Its IUPAC name is 1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylic acid
PubChem CID139655705
Molecular FormulaC21H32O7
Molecular Weight396.48 g/mol
Exact Mass396.21
IUPAC Name1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCOC(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)
InChIKeyWNCOHPCRBBRDAX-UHFFFAOYSA-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'}

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Related Compounds

Microporenic acid A
CID 139589917
Microporenic acid B
CID 139589918
Microporenic acid C
CID 139589919
Microporenic acid D
CID 139589920
Microporenic acid E
CID 139589921
Microporenic acid F
CID 139589922
Microporenic acid G
CID 139589923
2-[2-(3,7-Dimethylocta-2,6-dienoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 53836499
1-(3,4-Dicarboxybut-2-enoyloxy)propane-1,2,3-tricarboxylic acid
CID 54043927
tris[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-hydroxypropane-1,2,3-tricarboxylate
CID 59672007
Tris(3,7,11-trimethyldodeca-2,6,10-trienyl) 2-hydroxypropane-1,2,3-tricarboxylate
CID 72354048
2-(3,7-Dimethylocta-2,6-dienoxy)-3-hydroxybutanedioic acid
CID 90773272

Frequently Asked Questions

What is the IUPAC name of 1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylic acid?
The IUPAC name of 1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylic acid (CID 139655705) is 1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylic acid?
The canonical SMILES for 1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylic acid is CC(C)=CCCC(C)=CCCC(C)=CCOC(C(=O)O)C(CC(=O)O)C(=O)O.
What is the InChIKey of 1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylic acid?
The InChIKey is WNCOHPCRBBRDAX-UHFFFAOYSA-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).
What are the key properties of 1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylic acid?
1-(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 1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 139655705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).