(2E,6E,10E,14S)-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10-triene-1,14,15-triol

C20H36O4 — CID 162896438

IUPAC(2E,6E,10E,14S)-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10-triene-1,14,15-triol
SMILESC/C(=C\CC/C(=C\CO)CO)CC/C=C(\C)CC[C@H](O)C(C)(C)O
InChIInChI=1S/C20H36O4/c1-16(9-6-10-18(15-22)13-14-21)7-5-8-17(2)11-12-19(23)20(3,4)24/h8-9,13,19,21-24H,5-7,10-12,14-15H2,1-4H3/b16-9+,17-8+,18-13+/t19-/m0/s1
InChIKeyOUNTWVOXOAIJPN-JIKPFOECSA-N
MW340.50 g/mol
LogP3.26
Rot. Bonds12

About (2E,6E,10E,14S)-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10-triene-1,14,15-triol

(2E,6E,10E,14S)-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10-triene-1,14,15-triol (PubChem CID 162896438) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is (2E,6E,10E,14S)-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10-triene-1,14,15-triol.

Molecular Properties

Compound Name(2E,6E,10E,14S)-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10-triene-1,14,15-triol
PubChem CID162896438
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name(2E,6E,10E,14S)-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10-triene-1,14,15-triol
SMILESC/C(=C\CC/C(=C\CO)CO)CC/C=C(\C)CC[C@H](O)C(C)(C)O
InChIInChI=1S/C20H36O4/c1-16(9-6-10-18(15-22)13-14-21)7-5-8-17(2)11-12-19(23)20(3,4)24/h8-9,13,19,21-24H,5-7,10-12,14-15H2,1-4H3/b16-9+,17-8+,18-13+/t19-/m0/s1
InChIKeyOUNTWVOXOAIJPN-JIKPFOECSA-N
XLogP3.26
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 53.26
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 (2E,6E,10E,14S)-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10-triene-1,14,15-triol?
The IUPAC name of (2E,6E,10E,14S)-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10-triene-1,14,15-triol (CID 162896438) is (2E,6E,10E,14S)-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10-triene-1,14,15-triol.
What is the SMILES notation for (2E,6E,10E,14S)-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10-triene-1,14,15-triol?
The canonical SMILES for (2E,6E,10E,14S)-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10-triene-1,14,15-triol is C/C(=C\CC/C(=C\CO)CO)CC/C=C(\C)CC[C@H](O)C(C)(C)O.
What is the InChIKey of (2E,6E,10E,14S)-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10-triene-1,14,15-triol?
The InChIKey is OUNTWVOXOAIJPN-JIKPFOECSA-N. The full InChI is InChI=1S/C20H36O4/c1-16(9-6-10-18(15-22)13-14-21)7-5-8-17(2)11-12-19(23)20(3,4)24/h8-9,13,19,21-24H,5-7,10-12,14-15H2,1-4H3/b16-9+,17-8+,18-13+/t19-/m0/s1.
What are the key properties of (2E,6E,10E,14S)-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10-triene-1,14,15-triol?
(2E,6E,10E,14S)-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10-triene-1,14,15-triol has a molecular weight of 340.50 g/mol, XLogP of 3.26, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,10E,14S)-3-(hydroxymethyl)-7,11,15-trimethylhexadeca-2,6,10-triene-1,14,15-triol is sourced from PubChem (CID 162896438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).