2-[4-[(2E,6E,8E)-1,12-dihydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetic acid

C20H26O7 — CID 169492231

IUPAC2-[4-[(2E,6E,8E)-1,12-dihydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetic acid
SMILESC/C(=C\CC/C=C/C=C/C(C)CCO)C(O)=C1C(=O)OC(CC(=O)O)C1=O
InChIInChI=1S/C20H26O7/c1-13(10-11-21)8-6-4-3-5-7-9-14(2)18(24)17-19(25)15(12-16(22)23)27-20(17)26/h3-4,6,8-9,13,15,21,24H,5,7,10-12H2,1-2H3,(H,22,23)/b4-3+,8-6+,14-9+,18-17?
InChIKeyDVCGLTBTPWCXIR-CDOOKICMSA-N
MW378.42 g/mol
LogP2.63
Rot. Bonds10

About 2-[4-[(2E,6E,8E)-1,12-dihydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetic acid

2-[4-[(2E,6E,8E)-1,12-dihydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetic acid (PubChem CID 169492231) has the molecular formula C20H26O7 and a molecular weight of 378.42 g/mol. Its IUPAC name is 2-[4-[(2E,6E,8E)-1,12-dihydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2E,6E,8E)-1,12-dihydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetic acid
PubChem CID169492231
Molecular FormulaC20H26O7
Molecular Weight378.42 g/mol
Exact Mass378.17
IUPAC Name2-[4-[(2E,6E,8E)-1,12-dihydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetic acid
SMILESC/C(=C\CC/C=C/C=C/C(C)CCO)C(O)=C1C(=O)OC(CC(=O)O)C1=O
InChIInChI=1S/C20H26O7/c1-13(10-11-21)8-6-4-3-5-7-9-14(2)18(24)17-19(25)15(12-16(22)23)27-20(17)26/h3-4,6,8-9,13,15,21,24H,5,7,10-12H2,1-2H3,(H,22,23)/b4-3+,8-6+,14-9+,18-17?
InChIKeyDVCGLTBTPWCXIR-CDOOKICMSA-N
XLogP2.63
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[4-[(2E,6E,8E)-1,12-dihydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetic 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 2-[4-[(2E,6E,8E)-1,12-dihydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetic acid?
The IUPAC name of 2-[4-[(2E,6E,8E)-1,12-dihydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetic acid (CID 169492231) is 2-[4-[(2E,6E,8E)-1,12-dihydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2E,6E,8E)-1,12-dihydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetic acid?
The canonical SMILES for 2-[4-[(2E,6E,8E)-1,12-dihydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetic acid is C/C(=C\CC/C=C/C=C/C(C)CCO)C(O)=C1C(=O)OC(CC(=O)O)C1=O.
What is the InChIKey of 2-[4-[(2E,6E,8E)-1,12-dihydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetic acid?
The InChIKey is DVCGLTBTPWCXIR-CDOOKICMSA-N. The full InChI is InChI=1S/C20H26O7/c1-13(10-11-21)8-6-4-3-5-7-9-14(2)18(24)17-19(25)15(12-16(22)23)27-20(17)26/h3-4,6,8-9,13,15,21,24H,5,7,10-12H2,1-2H3,(H,22,23)/b4-3+,8-6+,14-9+,18-17?.
What are the key properties of 2-[4-[(2E,6E,8E)-1,12-dihydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetic acid?
2-[4-[(2E,6E,8E)-1,12-dihydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetic acid has a molecular weight of 378.42 g/mol, XLogP of 2.63, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2E,6E,8E)-1,12-dihydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetic acid is sourced from PubChem (CID 169492231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).