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

C55H110O12 — CID 162944180

IUPAC(E,2R,3R,11R,15R,19R,23R,27S,31S,35S,39S)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43-dodecol
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)CCCC(C)(C)O
InChIInChI=1S/C55H110O12/c1-44(24-14-42-55(12,67)45(57)43-56)23-13-26-47(4,59)28-16-30-49(6,61)32-18-34-51(8,63)36-20-38-53(10,65)40-22-41-54(11,66)39-21-37-52(9,64)35-19-33-50(7,62)31-17-29-48(5,60)27-15-25-46(2,3)58/h24,45,56-67H,13-23,25-43H2,1-12H3/b44-24+/t45-,47-,48+,49-,50+,51-,52+,53-,54+,55-/m1/s1
InChIKeyHTTGUNGOUNFGEH-HVSJCBRYSA-N
MW963.47 g/mol
LogP9.13
Rot. Bonds41

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

(E,2R,3R,11R,15R,19R,23R,27S,31S,35S,39S)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43-dodecol (PubChem CID 162944180) has the molecular formula C55H110O12 and a molecular weight of 963.47 g/mol. Its IUPAC name is (E,2R,3R,11R,15R,19R,23R,27S,31S,35S,39S)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43-dodecol.

Molecular Properties

Compound Name(E,2R,3R,11R,15R,19R,23R,27S,31S,35S,39S)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43-dodecol
PubChem CID162944180
Molecular FormulaC55H110O12
Molecular Weight963.47 g/mol
Exact Mass962.80
IUPAC Name(E,2R,3R,11R,15R,19R,23R,27S,31S,35S,39S)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43-dodecol
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)CCCC(C)(C)O
InChIInChI=1S/C55H110O12/c1-44(24-14-42-55(12,67)45(57)43-56)23-13-26-47(4,59)28-16-30-49(6,61)32-18-34-51(8,63)36-20-38-53(10,65)40-22-41-54(11,66)39-21-37-52(9,64)35-19-33-50(7,62)31-17-29-48(5,60)27-15-25-46(2,3)58/h24,45,56-67H,13-23,25-43H2,1-12H3/b44-24+/t45-,47-,48+,49-,50+,51-,52+,53-,54+,55-/m1/s1
InChIKeyHTTGUNGOUNFGEH-HVSJCBRYSA-N
XLogP9.13
TPSA242.76 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds41
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500963.47
LogP ≤ 59.13
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (E,2R,3R,11R,15R,19R,23R,27S,31S,35S,39S)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43-dodecol 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,39S)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43-dodecol?
The IUPAC name of (E,2R,3R,11R,15R,19R,23R,27S,31S,35S,39S)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43-dodecol (CID 162944180) is (E,2R,3R,11R,15R,19R,23R,27S,31S,35S,39S)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43-dodecol.
What is the SMILES notation for (E,2R,3R,11R,15R,19R,23R,27S,31S,35S,39S)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43-dodecol?
The canonical SMILES for (E,2R,3R,11R,15R,19R,23R,27S,31S,35S,39S)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43-dodecol 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)CCCC(C)(C)O.
What is the InChIKey of (E,2R,3R,11R,15R,19R,23R,27S,31S,35S,39S)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43-dodecol?
The InChIKey is HTTGUNGOUNFGEH-HVSJCBRYSA-N. The full InChI is InChI=1S/C55H110O12/c1-44(24-14-42-55(12,67)45(57)43-56)23-13-26-47(4,59)28-16-30-49(6,61)32-18-34-51(8,63)36-20-38-53(10,65)40-22-41-54(11,66)39-21-37-52(9,64)35-19-33-50(7,62)31-17-29-48(5,60)27-15-25-46(2,3)58/h24,45,56-67H,13-23,25-43H2,1-12H3/b44-24+/t45-,47-,48+,49-,50+,51-,52+,53-,54+,55-/m1/s1.
What are the key properties of (E,2R,3R,11R,15R,19R,23R,27S,31S,35S,39S)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43-dodecol?
(E,2R,3R,11R,15R,19R,23R,27S,31S,35S,39S)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43-dodecol has a molecular weight of 963.47 g/mol, XLogP of 9.13, 41 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3R,11R,15R,19R,23R,27S,31S,35S,39S)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43-dodecol is sourced from PubChem (CID 162944180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).