(2E,4E)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5-dimethylundeca-2,4-dienoic acid

C17H26O5 — CID 87934518

IUPAC(2E,4E)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5-dimethylundeca-2,4-dienoic acid
SMILESCC(=C\C(=O)O)/C=C(\C)CCCCCC[C@H]1OC(=O)[C@@H]1CO
InChIInChI=1S/C17H26O5/c1-12(9-13(2)10-16(19)20)7-5-3-4-6-8-15-14(11-18)17(21)22-15/h9-10,14-15,18H,3-8,11H2,1-2H3,(H,19,20)/b12-9+,13-10+/t14-,15-/m1/s1
InChIKeyDJCXVFBEHFTGPG-KGQDJUJMSA-N
MW310.39 g/mol
LogP2.84
Rot. Bonds10

About (2E,4E)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5-dimethylundeca-2,4-dienoic acid

(2E,4E)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5-dimethylundeca-2,4-dienoic acid (PubChem CID 87934518) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is (2E,4E)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5-dimethylundeca-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5-dimethylundeca-2,4-dienoic acid
PubChem CID87934518
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name(2E,4E)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5-dimethylundeca-2,4-dienoic acid
SMILESCC(=C\C(=O)O)/C=C(\C)CCCCCC[C@H]1OC(=O)[C@@H]1CO
InChIInChI=1S/C17H26O5/c1-12(9-13(2)10-16(19)20)7-5-3-4-6-8-15-14(11-18)17(21)22-15/h9-10,14-15,18H,3-8,11H2,1-2H3,(H,19,20)/b12-9+,13-10+/t14-,15-/m1/s1
InChIKeyDJCXVFBEHFTGPG-KGQDJUJMSA-N
XLogP2.84
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5-dimethylundeca-2,4-dienoic 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 (2E,4E)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5-dimethylundeca-2,4-dienoic acid?
The IUPAC name of (2E,4E)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5-dimethylundeca-2,4-dienoic acid (CID 87934518) is (2E,4E)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5-dimethylundeca-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5-dimethylundeca-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5-dimethylundeca-2,4-dienoic acid is CC(=C\C(=O)O)/C=C(\C)CCCCCC[C@H]1OC(=O)[C@@H]1CO.
What is the InChIKey of (2E,4E)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5-dimethylundeca-2,4-dienoic acid?
The InChIKey is DJCXVFBEHFTGPG-KGQDJUJMSA-N. The full InChI is InChI=1S/C17H26O5/c1-12(9-13(2)10-16(19)20)7-5-3-4-6-8-15-14(11-18)17(21)22-15/h9-10,14-15,18H,3-8,11H2,1-2H3,(H,19,20)/b12-9+,13-10+/t14-,15-/m1/s1.
What are the key properties of (2E,4E)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5-dimethylundeca-2,4-dienoic acid?
(2E,4E)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5-dimethylundeca-2,4-dienoic acid has a molecular weight of 310.39 g/mol, XLogP of 2.84, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5-dimethylundeca-2,4-dienoic acid is sourced from PubChem (CID 87934518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).