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

C20H34O3 — CID 163099873

IUPAC(2E,6Z,10E,12R)-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraene-1,12-diol
SMILESCC(C)=CC[C@@H](O)/C(C)=C/CC/C(=C/CC/C(C)=C/CO)CO
InChIInChI=1S/C20H34O3/c1-16(2)11-12-20(23)18(4)8-6-10-19(15-22)9-5-7-17(3)13-14-21/h8-9,11,13,20-23H,5-7,10,12,14-15H2,1-4H3/b17-13+,18-8+,19-9-/t20-/m1/s1
InChIKeyZVLQWTVKYAUQOB-VLDIWRIBSA-N
MW322.49 g/mol
LogP4.07
Rot. Bonds11

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

(2E,6Z,10E,12R)-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraene-1,12-diol (PubChem CID 163099873) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (2E,6Z,10E,12R)-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraene-1,12-diol.

Molecular Properties

Compound Name(2E,6Z,10E,12R)-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraene-1,12-diol
PubChem CID163099873
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(2E,6Z,10E,12R)-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraene-1,12-diol
SMILESCC(C)=CC[C@@H](O)/C(C)=C/CC/C(=C/CC/C(C)=C/CO)CO
InChIInChI=1S/C20H34O3/c1-16(2)11-12-20(23)18(4)8-6-10-19(15-22)9-5-7-17(3)13-14-21/h8-9,11,13,20-23H,5-7,10,12,14-15H2,1-4H3/b17-13+,18-8+,19-9-/t20-/m1/s1
InChIKeyZVLQWTVKYAUQOB-VLDIWRIBSA-N
XLogP4.07
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E,6Z,10E,12R)-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraene-1,12-diol with MolForge

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Related Compounds

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Tetrahydroxysqualene
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4-Methyl-4E-hepten-3-ol
CID 5368945
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Crinitol
CID 6441081
(2E,6E,10E,13S)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene-1,13-diol
CID 6443625
Hydroxysqualene
CID 42599899
Boletinin C
CID 10426301
Boletinin A
CID 11198071

Frequently Asked Questions

What is the IUPAC name of (2E,6Z,10E,12R)-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraene-1,12-diol?
The IUPAC name of (2E,6Z,10E,12R)-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraene-1,12-diol (CID 163099873) is (2E,6Z,10E,12R)-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraene-1,12-diol.
What is the SMILES notation for (2E,6Z,10E,12R)-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraene-1,12-diol?
The canonical SMILES for (2E,6Z,10E,12R)-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraene-1,12-diol is CC(C)=CC[C@@H](O)/C(C)=C/CC/C(=C/CC/C(C)=C/CO)CO.
What is the InChIKey of (2E,6Z,10E,12R)-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraene-1,12-diol?
The InChIKey is ZVLQWTVKYAUQOB-VLDIWRIBSA-N. The full InChI is InChI=1S/C20H34O3/c1-16(2)11-12-20(23)18(4)8-6-10-19(15-22)9-5-7-17(3)13-14-21/h8-9,11,13,20-23H,5-7,10,12,14-15H2,1-4H3/b17-13+,18-8+,19-9-/t20-/m1/s1.
What are the key properties of (2E,6Z,10E,12R)-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraene-1,12-diol?
(2E,6Z,10E,12R)-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraene-1,12-diol has a molecular weight of 322.49 g/mol, XLogP of 4.07, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6Z,10E,12R)-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraene-1,12-diol is sourced from PubChem (CID 163099873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).