(6E,10E,14E,18E)-3-bromo-21-(1,3-dioxolan-2-yl)-2,6,10,15,19-pentamethylhenicosa-6,10,14,18-tetraen-2-ol

C29H49BrO3 — CID 11081953

IUPAC(6E,10E,14E,18E)-3-bromo-21-(1,3-dioxolan-2-yl)-2,6,10,15,19-pentamethylhenicosa-6,10,14,18-tetraen-2-ol
SMILESC/C(=C\CC/C=C(\C)CC/C=C(\C)CCC(Br)C(C)(C)O)CC/C=C(\C)CCC1OCCO1
InChIInChI=1S/C29H49BrO3/c1-23(13-9-15-25(3)17-19-27(30)29(5,6)31)11-7-8-12-24(2)14-10-16-26(4)18-20-28-32-21-22-33-28/h11-12,15-16,27-28,31H,7-10,13-14,17-22H2,1-6H3/b23-11+,24-12+,25-15+,26-16+
InChIKeyNKNINLGSYYHSOB-LMAPJASHSA-N
MW525.61 g/mol
LogP8.58
Rot. Bonds16

About (6E,10E,14E,18E)-3-bromo-21-(1,3-dioxolan-2-yl)-2,6,10,15,19-pentamethylhenicosa-6,10,14,18-tetraen-2-ol

(6E,10E,14E,18E)-3-bromo-21-(1,3-dioxolan-2-yl)-2,6,10,15,19-pentamethylhenicosa-6,10,14,18-tetraen-2-ol (PubChem CID 11081953) has the molecular formula C29H49BrO3 and a molecular weight of 525.61 g/mol. Its IUPAC name is (6E,10E,14E,18E)-3-bromo-21-(1,3-dioxolan-2-yl)-2,6,10,15,19-pentamethylhenicosa-6,10,14,18-tetraen-2-ol.

Molecular Properties

Compound Name(6E,10E,14E,18E)-3-bromo-21-(1,3-dioxolan-2-yl)-2,6,10,15,19-pentamethylhenicosa-6,10,14,18-tetraen-2-ol
PubChem CID11081953
Molecular FormulaC29H49BrO3
Molecular Weight525.61 g/mol
Exact Mass524.29
IUPAC Name(6E,10E,14E,18E)-3-bromo-21-(1,3-dioxolan-2-yl)-2,6,10,15,19-pentamethylhenicosa-6,10,14,18-tetraen-2-ol
SMILESC/C(=C\CC/C=C(\C)CC/C=C(\C)CCC(Br)C(C)(C)O)CC/C=C(\C)CCC1OCCO1
InChIInChI=1S/C29H49BrO3/c1-23(13-9-15-25(3)17-19-27(30)29(5,6)31)11-7-8-12-24(2)14-10-16-26(4)18-20-28-32-21-22-33-28/h11-12,15-16,27-28,31H,7-10,13-14,17-22H2,1-6H3/b23-11+,24-12+,25-15+,26-16+
InChIKeyNKNINLGSYYHSOB-LMAPJASHSA-N
XLogP8.58
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 58.58
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'}

Analyze (6E,10E,14E,18E)-3-bromo-21-(1,3-dioxolan-2-yl)-2,6,10,15,19-pentamethylhenicosa-6,10,14,18-tetraen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6E,10E,14E,18E)-3-bromo-21-(1,3-dioxolan-2-yl)-2,6,10,15,19-pentamethylhenicosa-6,10,14,18-tetraen-2-ol?
The IUPAC name of (6E,10E,14E,18E)-3-bromo-21-(1,3-dioxolan-2-yl)-2,6,10,15,19-pentamethylhenicosa-6,10,14,18-tetraen-2-ol (CID 11081953) is (6E,10E,14E,18E)-3-bromo-21-(1,3-dioxolan-2-yl)-2,6,10,15,19-pentamethylhenicosa-6,10,14,18-tetraen-2-ol.
What is the SMILES notation for (6E,10E,14E,18E)-3-bromo-21-(1,3-dioxolan-2-yl)-2,6,10,15,19-pentamethylhenicosa-6,10,14,18-tetraen-2-ol?
The canonical SMILES for (6E,10E,14E,18E)-3-bromo-21-(1,3-dioxolan-2-yl)-2,6,10,15,19-pentamethylhenicosa-6,10,14,18-tetraen-2-ol is C/C(=C\CC/C=C(\C)CC/C=C(\C)CCC(Br)C(C)(C)O)CC/C=C(\C)CCC1OCCO1.
What is the InChIKey of (6E,10E,14E,18E)-3-bromo-21-(1,3-dioxolan-2-yl)-2,6,10,15,19-pentamethylhenicosa-6,10,14,18-tetraen-2-ol?
The InChIKey is NKNINLGSYYHSOB-LMAPJASHSA-N. The full InChI is InChI=1S/C29H49BrO3/c1-23(13-9-15-25(3)17-19-27(30)29(5,6)31)11-7-8-12-24(2)14-10-16-26(4)18-20-28-32-21-22-33-28/h11-12,15-16,27-28,31H,7-10,13-14,17-22H2,1-6H3/b23-11+,24-12+,25-15+,26-16+.
What are the key properties of (6E,10E,14E,18E)-3-bromo-21-(1,3-dioxolan-2-yl)-2,6,10,15,19-pentamethylhenicosa-6,10,14,18-tetraen-2-ol?
(6E,10E,14E,18E)-3-bromo-21-(1,3-dioxolan-2-yl)-2,6,10,15,19-pentamethylhenicosa-6,10,14,18-tetraen-2-ol has a molecular weight of 525.61 g/mol, XLogP of 8.58, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,10E,14E,18E)-3-bromo-21-(1,3-dioxolan-2-yl)-2,6,10,15,19-pentamethylhenicosa-6,10,14,18-tetraen-2-ol is sourced from PubChem (CID 11081953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).