(2E,4E)-11-[(2S,4R,5S)-4-hydroxy-5-methyl-6-oxooxan-2-yl]-3,5,7-trimethylundeca-2,4-dienoic acid

C20H32O5 — CID 146682715

IUPAC(2E,4E)-11-[(2S,4R,5S)-4-hydroxy-5-methyl-6-oxooxan-2-yl]-3,5,7-trimethylundeca-2,4-dienoic acid
SMILESCC(=C\C(=O)O)/C=C(\C)CC(C)CCCC[C@H]1C[C@@H](O)[C@H](C)C(=O)O1
InChIInChI=1S/C20H32O5/c1-13(9-14(2)10-15(3)11-19(22)23)7-5-6-8-17-12-18(21)16(4)20(24)25-17/h10-11,13,16-18,21H,5-9,12H2,1-4H3,(H,22,23)/b14-10+,15-11+/t13?,16-,17-,18+/m0/s1
InChIKeyUJFSPDOPSFJXRP-KMJWBMAQSA-N
MW352.47 g/mol
LogP3.86
Rot. Bonds9

About (2E,4E)-11-[(2S,4R,5S)-4-hydroxy-5-methyl-6-oxooxan-2-yl]-3,5,7-trimethylundeca-2,4-dienoic acid

(2E,4E)-11-[(2S,4R,5S)-4-hydroxy-5-methyl-6-oxooxan-2-yl]-3,5,7-trimethylundeca-2,4-dienoic acid (PubChem CID 146682715) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (2E,4E)-11-[(2S,4R,5S)-4-hydroxy-5-methyl-6-oxooxan-2-yl]-3,5,7-trimethylundeca-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-11-[(2S,4R,5S)-4-hydroxy-5-methyl-6-oxooxan-2-yl]-3,5,7-trimethylundeca-2,4-dienoic acid
PubChem CID146682715
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(2E,4E)-11-[(2S,4R,5S)-4-hydroxy-5-methyl-6-oxooxan-2-yl]-3,5,7-trimethylundeca-2,4-dienoic acid
SMILESCC(=C\C(=O)O)/C=C(\C)CC(C)CCCC[C@H]1C[C@@H](O)[C@H](C)C(=O)O1
InChIInChI=1S/C20H32O5/c1-13(9-14(2)10-15(3)11-19(22)23)7-5-6-8-17-12-18(21)16(4)20(24)25-17/h10-11,13,16-18,21H,5-9,12H2,1-4H3,(H,22,23)/b14-10+,15-11+/t13?,16-,17-,18+/m0/s1
InChIKeyUJFSPDOPSFJXRP-KMJWBMAQSA-N
XLogP3.86
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-11-[(2S,4R,5S)-4-hydroxy-5-methyl-6-oxooxan-2-yl]-3,5,7-trimethylundeca-2,4-dienoic acid?
The IUPAC name of (2E,4E)-11-[(2S,4R,5S)-4-hydroxy-5-methyl-6-oxooxan-2-yl]-3,5,7-trimethylundeca-2,4-dienoic acid (CID 146682715) is (2E,4E)-11-[(2S,4R,5S)-4-hydroxy-5-methyl-6-oxooxan-2-yl]-3,5,7-trimethylundeca-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-11-[(2S,4R,5S)-4-hydroxy-5-methyl-6-oxooxan-2-yl]-3,5,7-trimethylundeca-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-11-[(2S,4R,5S)-4-hydroxy-5-methyl-6-oxooxan-2-yl]-3,5,7-trimethylundeca-2,4-dienoic acid is CC(=C\C(=O)O)/C=C(\C)CC(C)CCCC[C@H]1C[C@@H](O)[C@H](C)C(=O)O1.
What is the InChIKey of (2E,4E)-11-[(2S,4R,5S)-4-hydroxy-5-methyl-6-oxooxan-2-yl]-3,5,7-trimethylundeca-2,4-dienoic acid?
The InChIKey is UJFSPDOPSFJXRP-KMJWBMAQSA-N. The full InChI is InChI=1S/C20H32O5/c1-13(9-14(2)10-15(3)11-19(22)23)7-5-6-8-17-12-18(21)16(4)20(24)25-17/h10-11,13,16-18,21H,5-9,12H2,1-4H3,(H,22,23)/b14-10+,15-11+/t13?,16-,17-,18+/m0/s1.
What are the key properties of (2E,4E)-11-[(2S,4R,5S)-4-hydroxy-5-methyl-6-oxooxan-2-yl]-3,5,7-trimethylundeca-2,4-dienoic acid?
(2E,4E)-11-[(2S,4R,5S)-4-hydroxy-5-methyl-6-oxooxan-2-yl]-3,5,7-trimethylundeca-2,4-dienoic acid has a molecular weight of 352.47 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-11-[(2S,4R,5S)-4-hydroxy-5-methyl-6-oxooxan-2-yl]-3,5,7-trimethylundeca-2,4-dienoic acid is sourced from PubChem (CID 146682715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).