(2R)-2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10-trienoxy]propan-1-ol

C43H76O3 — CID 15545521

IUPAC(2R)-2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10-trienoxy]propan-1-ol
SMILESC/C(=C\CC/C(C)=C/COC[C@@H](CO)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCCC(C)C)CC/C=C(\C)CCCC(C)C
InChIInChI=1S/C43H76O3/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-45-34-43(33-44)46-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h21-22,25-26,29-30,35-36,43-44H,11-20,23-24,27-28,31-34H2,1-10H3/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+/t43-/m1/s1
InChIKeyDHHHFYDSRBIBBD-RWKMEJASSA-N
MW641.08 g/mol
LogP12.83
Rot. Bonds28

About (2R)-2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10-trienoxy]propan-1-ol

(2R)-2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10-trienoxy]propan-1-ol (PubChem CID 15545521) has the molecular formula C43H76O3 and a molecular weight of 641.08 g/mol. Its IUPAC name is (2R)-2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10-trienoxy]propan-1-ol.

Molecular Properties

Compound Name(2R)-2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10-trienoxy]propan-1-ol
PubChem CID15545521
Molecular FormulaC43H76O3
Molecular Weight641.08 g/mol
Exact Mass640.58
IUPAC Name(2R)-2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10-trienoxy]propan-1-ol
SMILESC/C(=C\CC/C(C)=C/COC[C@@H](CO)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCCC(C)C)CC/C=C(\C)CCCC(C)C
InChIInChI=1S/C43H76O3/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-45-34-43(33-44)46-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h21-22,25-26,29-30,35-36,43-44H,11-20,23-24,27-28,31-34H2,1-10H3/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+/t43-/m1/s1
InChIKeyDHHHFYDSRBIBBD-RWKMEJASSA-N
XLogP12.83
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.08
LogP ≤ 512.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10-trienoxy]propan-1-ol?
The IUPAC name of (2R)-2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10-trienoxy]propan-1-ol (CID 15545521) is (2R)-2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10-trienoxy]propan-1-ol.
What is the SMILES notation for (2R)-2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10-trienoxy]propan-1-ol?
The canonical SMILES for (2R)-2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10-trienoxy]propan-1-ol is C/C(=C\CC/C(C)=C/COC[C@@H](CO)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCCC(C)C)CC/C=C(\C)CCCC(C)C.
What is the InChIKey of (2R)-2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10-trienoxy]propan-1-ol?
The InChIKey is DHHHFYDSRBIBBD-RWKMEJASSA-N. The full InChI is InChI=1S/C43H76O3/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-45-34-43(33-44)46-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h21-22,25-26,29-30,35-36,43-44H,11-20,23-24,27-28,31-34H2,1-10H3/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+/t43-/m1/s1.
What are the key properties of (2R)-2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10-trienoxy]propan-1-ol?
(2R)-2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10-trienoxy]propan-1-ol has a molecular weight of 641.08 g/mol, XLogP of 12.83, 28 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10-trienoxy]propan-1-ol is sourced from PubChem (CID 15545521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).