(6E,10E,14E)-3-bromo-17-(1,3-dioxolan-2-yl)-2,6,10,15-tetramethylheptadeca-6,10,14-trien-2-ol

C24H41BrO3 — CID 10695158

IUPAC(6E,10E,14E)-3-bromo-17-(1,3-dioxolan-2-yl)-2,6,10,15-tetramethylheptadeca-6,10,14-trien-2-ol
SMILESC/C(=C\CC/C=C(\C)CCC1OCCO1)CC/C=C(\C)CCC(Br)C(C)(C)O
InChIInChI=1S/C24H41BrO3/c1-19(11-8-12-21(3)13-15-22(25)24(4,5)26)9-6-7-10-20(2)14-16-23-27-17-18-28-23/h9-10,12,22-23,26H,6-8,11,13-18H2,1-5H3/b19-9+,20-10+,21-12+
InChIKeyPQTROOODVAJWFB-IWTGFNJZSA-N
MW457.49 g/mol
LogP6.85
Rot. Bonds13

About (6E,10E,14E)-3-bromo-17-(1,3-dioxolan-2-yl)-2,6,10,15-tetramethylheptadeca-6,10,14-trien-2-ol

(6E,10E,14E)-3-bromo-17-(1,3-dioxolan-2-yl)-2,6,10,15-tetramethylheptadeca-6,10,14-trien-2-ol (PubChem CID 10695158) has the molecular formula C24H41BrO3 and a molecular weight of 457.49 g/mol. Its IUPAC name is (6E,10E,14E)-3-bromo-17-(1,3-dioxolan-2-yl)-2,6,10,15-tetramethylheptadeca-6,10,14-trien-2-ol.

Molecular Properties

Compound Name(6E,10E,14E)-3-bromo-17-(1,3-dioxolan-2-yl)-2,6,10,15-tetramethylheptadeca-6,10,14-trien-2-ol
PubChem CID10695158
Molecular FormulaC24H41BrO3
Molecular Weight457.49 g/mol
Exact Mass456.22
IUPAC Name(6E,10E,14E)-3-bromo-17-(1,3-dioxolan-2-yl)-2,6,10,15-tetramethylheptadeca-6,10,14-trien-2-ol
SMILESC/C(=C\CC/C=C(\C)CCC1OCCO1)CC/C=C(\C)CCC(Br)C(C)(C)O
InChIInChI=1S/C24H41BrO3/c1-19(11-8-12-21(3)13-15-22(25)24(4,5)26)9-6-7-10-20(2)14-16-23-27-17-18-28-23/h9-10,12,22-23,26H,6-8,11,13-18H2,1-5H3/b19-9+,20-10+,21-12+
InChIKeyPQTROOODVAJWFB-IWTGFNJZSA-N
XLogP6.85
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.49
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-17-(1,3-dioxolan-2-yl)-2,6,10,15-tetramethylheptadeca-6,10,14-trien-2-ol?
The IUPAC name of (6E,10E,14E)-3-bromo-17-(1,3-dioxolan-2-yl)-2,6,10,15-tetramethylheptadeca-6,10,14-trien-2-ol (CID 10695158) is (6E,10E,14E)-3-bromo-17-(1,3-dioxolan-2-yl)-2,6,10,15-tetramethylheptadeca-6,10,14-trien-2-ol.
What is the SMILES notation for (6E,10E,14E)-3-bromo-17-(1,3-dioxolan-2-yl)-2,6,10,15-tetramethylheptadeca-6,10,14-trien-2-ol?
The canonical SMILES for (6E,10E,14E)-3-bromo-17-(1,3-dioxolan-2-yl)-2,6,10,15-tetramethylheptadeca-6,10,14-trien-2-ol is C/C(=C\CC/C=C(\C)CCC1OCCO1)CC/C=C(\C)CCC(Br)C(C)(C)O.
What is the InChIKey of (6E,10E,14E)-3-bromo-17-(1,3-dioxolan-2-yl)-2,6,10,15-tetramethylheptadeca-6,10,14-trien-2-ol?
The InChIKey is PQTROOODVAJWFB-IWTGFNJZSA-N. The full InChI is InChI=1S/C24H41BrO3/c1-19(11-8-12-21(3)13-15-22(25)24(4,5)26)9-6-7-10-20(2)14-16-23-27-17-18-28-23/h9-10,12,22-23,26H,6-8,11,13-18H2,1-5H3/b19-9+,20-10+,21-12+.
What are the key properties of (6E,10E,14E)-3-bromo-17-(1,3-dioxolan-2-yl)-2,6,10,15-tetramethylheptadeca-6,10,14-trien-2-ol?
(6E,10E,14E)-3-bromo-17-(1,3-dioxolan-2-yl)-2,6,10,15-tetramethylheptadeca-6,10,14-trien-2-ol has a molecular weight of 457.49 g/mol, XLogP of 6.85, 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-17-(1,3-dioxolan-2-yl)-2,6,10,15-tetramethylheptadeca-6,10,14-trien-2-ol is sourced from PubChem (CID 10695158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).