(E,2R,3R,11R,15R,19R,23R,27S,31S,35S)-3,7,11,15,19,23,27,31,35,39-decamethyltetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39-undecol

C50H100O11 — CID 162959723

IUPAC(E,2R,3R,11R,15R,19R,23R,27S,31S,35S)-3,7,11,15,19,23,27,31,35,39-decamethyltetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39-undecol
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)CCCC(C)(C)O
InChIInChI=1S/C50H100O11/c1-40(22-13-38-50(11,61)41(52)39-51)21-12-24-43(4,54)26-15-28-45(6,56)30-17-32-47(8,58)34-19-36-49(10,60)37-20-35-48(9,59)33-18-31-46(7,57)29-16-27-44(5,55)25-14-23-42(2,3)53/h22,41,51-61H,12-21,23-39H2,1-11H3/b40-22+/t41-,43-,44+,45-,46+,47-,48+,49-,50-/m1/s1
InChIKeyFZPHRFPCTITMCH-OJBFTZDKSA-N
MW877.34 g/mol
LogP8.21
Rot. Bonds37

About (E,2R,3R,11R,15R,19R,23R,27S,31S,35S)-3,7,11,15,19,23,27,31,35,39-decamethyltetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39-undecol

(E,2R,3R,11R,15R,19R,23R,27S,31S,35S)-3,7,11,15,19,23,27,31,35,39-decamethyltetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39-undecol (PubChem CID 162959723) has the molecular formula C50H100O11 and a molecular weight of 877.34 g/mol. Its IUPAC name is (E,2R,3R,11R,15R,19R,23R,27S,31S,35S)-3,7,11,15,19,23,27,31,35,39-decamethyltetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39-undecol.

Molecular Properties

Compound Name(E,2R,3R,11R,15R,19R,23R,27S,31S,35S)-3,7,11,15,19,23,27,31,35,39-decamethyltetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39-undecol
PubChem CID162959723
Molecular FormulaC50H100O11
Molecular Weight877.34 g/mol
Exact Mass876.73
IUPAC Name(E,2R,3R,11R,15R,19R,23R,27S,31S,35S)-3,7,11,15,19,23,27,31,35,39-decamethyltetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39-undecol
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)CCCC(C)(C)O
InChIInChI=1S/C50H100O11/c1-40(22-13-38-50(11,61)41(52)39-51)21-12-24-43(4,54)26-15-28-45(6,56)30-17-32-47(8,58)34-19-36-49(10,60)37-20-35-48(9,59)33-18-31-46(7,57)29-16-27-44(5,55)25-14-23-42(2,3)53/h22,41,51-61H,12-21,23-39H2,1-11H3/b40-22+/t41-,43-,44+,45-,46+,47-,48+,49-,50-/m1/s1
InChIKeyFZPHRFPCTITMCH-OJBFTZDKSA-N
XLogP8.21
TPSA222.53 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds37
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500877.34
LogP ≤ 58.21
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (E,2R,3R,11R,15R,19R,23R,27S,31S,35S)-3,7,11,15,19,23,27,31,35,39-decamethyltetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39-undecol?
The IUPAC name of (E,2R,3R,11R,15R,19R,23R,27S,31S,35S)-3,7,11,15,19,23,27,31,35,39-decamethyltetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39-undecol (CID 162959723) is (E,2R,3R,11R,15R,19R,23R,27S,31S,35S)-3,7,11,15,19,23,27,31,35,39-decamethyltetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39-undecol.
What is the SMILES notation for (E,2R,3R,11R,15R,19R,23R,27S,31S,35S)-3,7,11,15,19,23,27,31,35,39-decamethyltetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39-undecol?
The canonical SMILES for (E,2R,3R,11R,15R,19R,23R,27S,31S,35S)-3,7,11,15,19,23,27,31,35,39-decamethyltetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39-undecol 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)CCCC(C)(C)O.
What is the InChIKey of (E,2R,3R,11R,15R,19R,23R,27S,31S,35S)-3,7,11,15,19,23,27,31,35,39-decamethyltetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39-undecol?
The InChIKey is FZPHRFPCTITMCH-OJBFTZDKSA-N. The full InChI is InChI=1S/C50H100O11/c1-40(22-13-38-50(11,61)41(52)39-51)21-12-24-43(4,54)26-15-28-45(6,56)30-17-32-47(8,58)34-19-36-49(10,60)37-20-35-48(9,59)33-18-31-46(7,57)29-16-27-44(5,55)25-14-23-42(2,3)53/h22,41,51-61H,12-21,23-39H2,1-11H3/b40-22+/t41-,43-,44+,45-,46+,47-,48+,49-,50-/m1/s1.
What are the key properties of (E,2R,3R,11R,15R,19R,23R,27S,31S,35S)-3,7,11,15,19,23,27,31,35,39-decamethyltetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39-undecol?
(E,2R,3R,11R,15R,19R,23R,27S,31S,35S)-3,7,11,15,19,23,27,31,35,39-decamethyltetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39-undecol has a molecular weight of 877.34 g/mol, XLogP of 8.21, 37 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3R,11R,15R,19R,23R,27S,31S,35S)-3,7,11,15,19,23,27,31,35,39-decamethyltetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39-undecol is sourced from PubChem (CID 162959723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).