(E,7R,11S,12R,14S)-3,7,11,15-tetramethylhexadec-2-ene-1,12,14-triol

C20H40O3 — CID 163071072

IUPAC(E,7R,11S,12R,14S)-3,7,11,15-tetramethylhexadec-2-ene-1,12,14-triol
SMILESC/C(=C\CO)CCC[C@H](C)CCC[C@H](C)[C@H](O)C[C@H](O)C(C)C
InChIInChI=1S/C20H40O3/c1-15(2)19(22)14-20(23)18(5)11-7-10-16(3)8-6-9-17(4)12-13-21/h12,15-16,18-23H,6-11,13-14H2,1-5H3/b17-12+/t16-,18-,19-,20+/m0/s1
InChIKeyJMZZBVNSDNHLIV-WODGSILNSA-N
MW328.54 g/mol
LogP4.31
Rot. Bonds13

About (E,7R,11S,12R,14S)-3,7,11,15-tetramethylhexadec-2-ene-1,12,14-triol

(E,7R,11S,12R,14S)-3,7,11,15-tetramethylhexadec-2-ene-1,12,14-triol (PubChem CID 163071072) has the molecular formula C20H40O3 and a molecular weight of 328.54 g/mol. Its IUPAC name is (E,7R,11S,12R,14S)-3,7,11,15-tetramethylhexadec-2-ene-1,12,14-triol.

Molecular Properties

Compound Name(E,7R,11S,12R,14S)-3,7,11,15-tetramethylhexadec-2-ene-1,12,14-triol
PubChem CID163071072
Molecular FormulaC20H40O3
Molecular Weight328.54 g/mol
Exact Mass328.30
IUPAC Name(E,7R,11S,12R,14S)-3,7,11,15-tetramethylhexadec-2-ene-1,12,14-triol
SMILESC/C(=C\CO)CCC[C@H](C)CCC[C@H](C)[C@H](O)C[C@H](O)C(C)C
InChIInChI=1S/C20H40O3/c1-15(2)19(22)14-20(23)18(5)11-7-10-16(3)8-6-9-17(4)12-13-21/h12,15-16,18-23H,6-11,13-14H2,1-5H3/b17-12+/t16-,18-,19-,20+/m0/s1
InChIKeyJMZZBVNSDNHLIV-WODGSILNSA-N
XLogP4.31
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.54
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (E,7R,11S,12R,14S)-3,7,11,15-tetramethylhexadec-2-ene-1,12,14-triol?
The IUPAC name of (E,7R,11S,12R,14S)-3,7,11,15-tetramethylhexadec-2-ene-1,12,14-triol (CID 163071072) is (E,7R,11S,12R,14S)-3,7,11,15-tetramethylhexadec-2-ene-1,12,14-triol.
What is the SMILES notation for (E,7R,11S,12R,14S)-3,7,11,15-tetramethylhexadec-2-ene-1,12,14-triol?
The canonical SMILES for (E,7R,11S,12R,14S)-3,7,11,15-tetramethylhexadec-2-ene-1,12,14-triol is C/C(=C\CO)CCC[C@H](C)CCC[C@H](C)[C@H](O)C[C@H](O)C(C)C.
What is the InChIKey of (E,7R,11S,12R,14S)-3,7,11,15-tetramethylhexadec-2-ene-1,12,14-triol?
The InChIKey is JMZZBVNSDNHLIV-WODGSILNSA-N. The full InChI is InChI=1S/C20H40O3/c1-15(2)19(22)14-20(23)18(5)11-7-10-16(3)8-6-9-17(4)12-13-21/h12,15-16,18-23H,6-11,13-14H2,1-5H3/b17-12+/t16-,18-,19-,20+/m0/s1.
What are the key properties of (E,7R,11S,12R,14S)-3,7,11,15-tetramethylhexadec-2-ene-1,12,14-triol?
(E,7R,11S,12R,14S)-3,7,11,15-tetramethylhexadec-2-ene-1,12,14-triol has a molecular weight of 328.54 g/mol, XLogP of 4.31, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7R,11S,12R,14S)-3,7,11,15-tetramethylhexadec-2-ene-1,12,14-triol is sourced from PubChem (CID 163071072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).