(2E,4E,8E)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4,8-trienoic acid

C18H26O5 — CID 146682714

IUPAC(2E,4E,8E)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4,8-trienoic acid
SMILESCC(=C\C(=O)O)/C=C(\C)CC(C)/C=C/CC[C@H]1OC(=O)[C@@H]1CO
InChIInChI=1S/C18H26O5/c1-12(8-13(2)9-14(3)10-17(20)21)6-4-5-7-16-15(11-19)18(22)23-16/h4,6,9-10,12,15-16,19H,5,7-8,11H2,1-3H3,(H,20,21)/b6-4+,13-9+,14-10+/t12?,15-,16-/m1/s1
InChIKeyQUCDEPYCVWHNEJ-FDFUWUKBSA-N
MW322.40 g/mol
LogP2.86
Rot. Bonds9

About (2E,4E,8E)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4,8-trienoic acid

(2E,4E,8E)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4,8-trienoic acid (PubChem CID 146682714) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is (2E,4E,8E)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4,8-trienoic acid.

Molecular Properties

Compound Name(2E,4E,8E)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4,8-trienoic acid
PubChem CID146682714
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name(2E,4E,8E)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4,8-trienoic acid
SMILESCC(=C\C(=O)O)/C=C(\C)CC(C)/C=C/CC[C@H]1OC(=O)[C@@H]1CO
InChIInChI=1S/C18H26O5/c1-12(8-13(2)9-14(3)10-17(20)21)6-4-5-7-16-15(11-19)18(22)23-16/h4,6,9-10,12,15-16,19H,5,7-8,11H2,1-3H3,(H,20,21)/b6-4+,13-9+,14-10+/t12?,15-,16-/m1/s1
InChIKeyQUCDEPYCVWHNEJ-FDFUWUKBSA-N
XLogP2.86
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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,8E)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4,8-trienoic acid?
The IUPAC name of (2E,4E,8E)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4,8-trienoic acid (CID 146682714) is (2E,4E,8E)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4,8-trienoic acid.
What is the SMILES notation for (2E,4E,8E)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4,8-trienoic acid?
The canonical SMILES for (2E,4E,8E)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4,8-trienoic acid is CC(=C\C(=O)O)/C=C(\C)CC(C)/C=C/CC[C@H]1OC(=O)[C@@H]1CO.
What is the InChIKey of (2E,4E,8E)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4,8-trienoic acid?
The InChIKey is QUCDEPYCVWHNEJ-FDFUWUKBSA-N. The full InChI is InChI=1S/C18H26O5/c1-12(8-13(2)9-14(3)10-17(20)21)6-4-5-7-16-15(11-19)18(22)23-16/h4,6,9-10,12,15-16,19H,5,7-8,11H2,1-3H3,(H,20,21)/b6-4+,13-9+,14-10+/t12?,15-,16-/m1/s1.
What are the key properties of (2E,4E,8E)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4,8-trienoic acid?
(2E,4E,8E)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4,8-trienoic acid has a molecular weight of 322.40 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,8E)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4,8-trienoic acid is sourced from PubChem (CID 146682714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).