(2Z,6E,8R,10E,12R)-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraene-1,8,12-triol

C20H34O4 — CID 163009895

IUPAC(2Z,6E,8R,10E,12R)-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraene-1,8,12-triol
SMILESCC(C)=CC[C@@H](O)/C(C)=C/C[C@@H](O)/C(=C/CC/C(C)=C\CO)CO
InChIInChI=1S/C20H34O4/c1-15(2)8-10-19(23)17(4)9-11-20(24)18(14-22)7-5-6-16(3)12-13-21/h7-9,12,19-24H,5-6,10-11,13-14H2,1-4H3/b16-12-,17-9+,18-7+/t19-,20-/m1/s1
InChIKeyPEQQTISYMVHJBM-VHFHVTKLSA-N
MW338.49 g/mol
LogP3.04
Rot. Bonds11

About (2Z,6E,8R,10E,12R)-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraene-1,8,12-triol

(2Z,6E,8R,10E,12R)-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraene-1,8,12-triol (PubChem CID 163009895) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (2Z,6E,8R,10E,12R)-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraene-1,8,12-triol.

Molecular Properties

Compound Name(2Z,6E,8R,10E,12R)-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraene-1,8,12-triol
PubChem CID163009895
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(2Z,6E,8R,10E,12R)-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraene-1,8,12-triol
SMILESCC(C)=CC[C@@H](O)/C(C)=C/C[C@@H](O)/C(=C/CC/C(C)=C\CO)CO
InChIInChI=1S/C20H34O4/c1-15(2)8-10-19(23)17(4)9-11-20(24)18(14-22)7-5-6-16(3)12-13-21/h7-9,12,19-24H,5-6,10-11,13-14H2,1-4H3/b16-12-,17-9+,18-7+/t19-,20-/m1/s1
InChIKeyPEQQTISYMVHJBM-VHFHVTKLSA-N
XLogP3.04
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,6E,8R,10E,12R)-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraene-1,8,12-triol?
The IUPAC name of (2Z,6E,8R,10E,12R)-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraene-1,8,12-triol (CID 163009895) is (2Z,6E,8R,10E,12R)-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraene-1,8,12-triol.
What is the SMILES notation for (2Z,6E,8R,10E,12R)-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraene-1,8,12-triol?
The canonical SMILES for (2Z,6E,8R,10E,12R)-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraene-1,8,12-triol is CC(C)=CC[C@@H](O)/C(C)=C/C[C@@H](O)/C(=C/CC/C(C)=C\CO)CO.
What is the InChIKey of (2Z,6E,8R,10E,12R)-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraene-1,8,12-triol?
The InChIKey is PEQQTISYMVHJBM-VHFHVTKLSA-N. The full InChI is InChI=1S/C20H34O4/c1-15(2)8-10-19(23)17(4)9-11-20(24)18(14-22)7-5-6-16(3)12-13-21/h7-9,12,19-24H,5-6,10-11,13-14H2,1-4H3/b16-12-,17-9+,18-7+/t19-,20-/m1/s1.
What are the key properties of (2Z,6E,8R,10E,12R)-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraene-1,8,12-triol?
(2Z,6E,8R,10E,12R)-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraene-1,8,12-triol has a molecular weight of 338.49 g/mol, XLogP of 3.04, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6E,8R,10E,12R)-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraene-1,8,12-triol is sourced from PubChem (CID 163009895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).