(E,2R,3R,11R,15R,19R,23R,27R,31S,35S,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43,47-tridecol

C60H120O13 — CID 163074046

IUPAC(E,2R,3R,11R,15R,19R,23R,27R,31S,35S,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43,47-tridecol
SMILESC/C(=C\CC[C@@](C)(O)[C@H](O)CO)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCCC(C)(C)O
InChIInChI=1S/C60H120O13/c1-48(26-15-46-60(13,73)49(62)47-61)25-14-28-51(4,64)30-17-32-53(6,66)34-19-36-55(8,68)38-21-40-57(10,70)42-23-44-59(12,72)45-24-43-58(11,71)41-22-39-56(9,69)37-20-35-54(7,67)33-18-31-52(5,65)29-16-27-50(2,3)63/h26,49,61-73H,14-25,27-47H2,1-13H3/b48-26+/t49-,51-,52+,53-,54+,55-,56+,57-,58+,59-,60-/m1/s1
InChIKeyGWOSCWRULSDBKU-MMKNTBSYSA-N
MW1049.61 g/mol
LogP10.05
Rot. Bonds45

About (E,2R,3R,11R,15R,19R,23R,27R,31S,35S,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43,47-tridecol

(E,2R,3R,11R,15R,19R,23R,27R,31S,35S,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43,47-tridecol (PubChem CID 163074046) has the molecular formula C60H120O13 and a molecular weight of 1049.61 g/mol. Its IUPAC name is (E,2R,3R,11R,15R,19R,23R,27R,31S,35S,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43,47-tridecol.

Molecular Properties

Compound Name(E,2R,3R,11R,15R,19R,23R,27R,31S,35S,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43,47-tridecol
PubChem CID163074046
Molecular FormulaC60H120O13
Molecular Weight1049.61 g/mol
Exact Mass1048.87
IUPAC Name(E,2R,3R,11R,15R,19R,23R,27R,31S,35S,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43,47-tridecol
SMILESC/C(=C\CC[C@@](C)(O)[C@H](O)CO)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCCC(C)(C)O
InChIInChI=1S/C60H120O13/c1-48(26-15-46-60(13,73)49(62)47-61)25-14-28-51(4,64)30-17-32-53(6,66)34-19-36-55(8,68)38-21-40-57(10,70)42-23-44-59(12,72)45-24-43-58(11,71)41-22-39-56(9,69)37-20-35-54(7,67)33-18-31-52(5,65)29-16-27-50(2,3)63/h26,49,61-73H,14-25,27-47H2,1-13H3/b48-26+/t49-,51-,52+,53-,54+,55-,56+,57-,58+,59-,60-/m1/s1
InChIKeyGWOSCWRULSDBKU-MMKNTBSYSA-N
XLogP10.05
TPSA262.99 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds45
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001049.61
LogP ≤ 510.05
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (E,2R,3R,11R,15R,19R,23R,27R,31S,35S,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43,47-tridecol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,2R,3R,11R,15R,19R,23R,27R,31S,35S,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43,47-tridecol?
The IUPAC name of (E,2R,3R,11R,15R,19R,23R,27R,31S,35S,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43,47-tridecol (CID 163074046) is (E,2R,3R,11R,15R,19R,23R,27R,31S,35S,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43,47-tridecol.
What is the SMILES notation for (E,2R,3R,11R,15R,19R,23R,27R,31S,35S,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43,47-tridecol?
The canonical SMILES for (E,2R,3R,11R,15R,19R,23R,27R,31S,35S,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43,47-tridecol is C/C(=C\CC[C@@](C)(O)[C@H](O)CO)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCCC(C)(C)O.
What is the InChIKey of (E,2R,3R,11R,15R,19R,23R,27R,31S,35S,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43,47-tridecol?
The InChIKey is GWOSCWRULSDBKU-MMKNTBSYSA-N. The full InChI is InChI=1S/C60H120O13/c1-48(26-15-46-60(13,73)49(62)47-61)25-14-28-51(4,64)30-17-32-53(6,66)34-19-36-55(8,68)38-21-40-57(10,70)42-23-44-59(12,72)45-24-43-58(11,71)41-22-39-56(9,69)37-20-35-54(7,67)33-18-31-52(5,65)29-16-27-50(2,3)63/h26,49,61-73H,14-25,27-47H2,1-13H3/b48-26+/t49-,51-,52+,53-,54+,55-,56+,57-,58+,59-,60-/m1/s1.
What are the key properties of (E,2R,3R,11R,15R,19R,23R,27R,31S,35S,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43,47-tridecol?
(E,2R,3R,11R,15R,19R,23R,27R,31S,35S,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43,47-tridecol has a molecular weight of 1049.61 g/mol, XLogP of 10.05, 45 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3R,11R,15R,19R,23R,27R,31S,35S,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43,47-tridecol is sourced from PubChem (CID 163074046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).