(6E,10E,14E)-3-bromo-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-6,10,14-trien-2-ol

C25H43BrO3 — CID 10983569

IUPAC(6E,10E,14E)-3-bromo-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-6,10,14-trien-2-ol
SMILESC/C(=C\CC/C(C)=C/COC1CCCCO1)CC/C=C(\C)CCC(Br)C(C)(C)O
InChIInChI=1S/C25H43BrO3/c1-20(10-8-12-21(2)15-16-23(26)25(4,5)27)11-9-13-22(3)17-19-29-24-14-6-7-18-28-24/h11-12,17,23-24,27H,6-10,13-16,18-19H2,1-5H3/b20-11+,21-12+,22-17+
InChIKeyZVSRWSJPNIDQAR-NZOUBEIYSA-N
MW471.52 g/mol
LogP7.24
Rot. Bonds13

About (6E,10E,14E)-3-bromo-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-6,10,14-trien-2-ol

(6E,10E,14E)-3-bromo-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-6,10,14-trien-2-ol (PubChem CID 10983569) has the molecular formula C25H43BrO3 and a molecular weight of 471.52 g/mol. Its IUPAC name is (6E,10E,14E)-3-bromo-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-6,10,14-trien-2-ol.

Molecular Properties

Compound Name(6E,10E,14E)-3-bromo-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-6,10,14-trien-2-ol
PubChem CID10983569
Molecular FormulaC25H43BrO3
Molecular Weight471.52 g/mol
Exact Mass470.24
IUPAC Name(6E,10E,14E)-3-bromo-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-6,10,14-trien-2-ol
SMILESC/C(=C\CC/C(C)=C/COC1CCCCO1)CC/C=C(\C)CCC(Br)C(C)(C)O
InChIInChI=1S/C25H43BrO3/c1-20(10-8-12-21(2)15-16-23(26)25(4,5)27)11-9-13-22(3)17-19-29-24-14-6-7-18-28-24/h11-12,17,23-24,27H,6-10,13-16,18-19H2,1-5H3/b20-11+,21-12+,22-17+
InChIKeyZVSRWSJPNIDQAR-NZOUBEIYSA-N
XLogP7.24
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.52
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E,10E,14E)-3-bromo-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-6,10,14-trien-2-ol?
The IUPAC name of (6E,10E,14E)-3-bromo-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-6,10,14-trien-2-ol (CID 10983569) is (6E,10E,14E)-3-bromo-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-6,10,14-trien-2-ol.
What is the SMILES notation for (6E,10E,14E)-3-bromo-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-6,10,14-trien-2-ol?
The canonical SMILES for (6E,10E,14E)-3-bromo-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-6,10,14-trien-2-ol is C/C(=C\CC/C(C)=C/COC1CCCCO1)CC/C=C(\C)CCC(Br)C(C)(C)O.
What is the InChIKey of (6E,10E,14E)-3-bromo-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-6,10,14-trien-2-ol?
The InChIKey is ZVSRWSJPNIDQAR-NZOUBEIYSA-N. The full InChI is InChI=1S/C25H43BrO3/c1-20(10-8-12-21(2)15-16-23(26)25(4,5)27)11-9-13-22(3)17-19-29-24-14-6-7-18-28-24/h11-12,17,23-24,27H,6-10,13-16,18-19H2,1-5H3/b20-11+,21-12+,22-17+.
What are the key properties of (6E,10E,14E)-3-bromo-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-6,10,14-trien-2-ol?
(6E,10E,14E)-3-bromo-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-6,10,14-trien-2-ol has a molecular weight of 471.52 g/mol, XLogP of 7.24, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,10E,14E)-3-bromo-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-6,10,14-trien-2-ol is sourced from PubChem (CID 10983569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).