1-bromooctadecane;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;(2S)-3-octadecoxypropane-1,2-diol

C45H93BrO6 — CID 163485997

About 1-bromooctadecane;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;(2S)-3-octadecoxypropane-1,2-diol

1-bromooctadecane;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;(2S)-3-octadecoxypropane-1,2-diol (PubChem CID 163485997) has the molecular formula C45H93BrO6 and a molecular weight of 810.14 g/mol. Its IUPAC name is 1-bromooctadecane;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;(2S)-3-octadecoxypropane-1,2-diol.

Molecular Properties

• Compound Name: 1-bromooctadecane;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;(2S)-3-octadecoxypropane-1,2-diol
• PubChem CID: 163485997
• Molecular Formula: C45H93BrO6
• Molecular Weight: 810.14 g/mol
• Exact Mass: 808.62
• IUPAC Name: 1-bromooctadecane;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;(2S)-3-octadecoxypropane-1,2-diol
• SMILES: CC1(C)OC[C@@H](CO)O1.CCCCCCCCCCCCCCCCCCBr.CCCCCCCCCCCCCCCCCCOC[C@@H](O)CO
• InChI: InChI=1S/C21H44O3.C18H37Br.C6H12O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-6(2)8-4-5(3-7)9-6/h21-23H,2-20H2,1H3;2-18H2,1H3;5,7H,3-4H2,1-2H3/t21-;;5-/m0.1/s1
• InChIKey: CIPFSJAEPKFTRR-ZHMSZWOMSA-N
• XLogP: 13.39
• TPSA: 88.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.14
LogP ≤ 5	13.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromooctadecane;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;(2S)-3-octadecoxypropane-1,2-diol?

The IUPAC name of 1-bromooctadecane;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;(2S)-3-octadecoxypropane-1,2-diol (CID 163485997) is 1-bromooctadecane;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;(2S)-3-octadecoxypropane-1,2-diol.

What is the SMILES notation for 1-bromooctadecane;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;(2S)-3-octadecoxypropane-1,2-diol?

The canonical SMILES for 1-bromooctadecane;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;(2S)-3-octadecoxypropane-1,2-diol is CC1(C)OC[C@@H](CO)O1.CCCCCCCCCCCCCCCCCCBr.CCCCCCCCCCCCCCCCCCOC[C@@H](O)CO.

What is the InChIKey of 1-bromooctadecane;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;(2S)-3-octadecoxypropane-1,2-diol?

The InChIKey is CIPFSJAEPKFTRR-ZHMSZWOMSA-N. The full InChI is InChI=1S/C21H44O3.C18H37Br.C6H12O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-6(2)8-4-5(3-7)9-6/h21-23H,2-20H2,1H3;2-18H2,1H3;5,7H,3-4H2,1-2H3/t21-;;5-/m0.1/s1.

What are the key properties of 1-bromooctadecane;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;(2S)-3-octadecoxypropane-1,2-diol?

1-bromooctadecane;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;(2S)-3-octadecoxypropane-1,2-diol has a molecular weight of 810.14 g/mol, XLogP of 13.39, 37 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromooctadecane;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;(2S)-3-octadecoxypropane-1,2-diol is sourced from PubChem (CID 163485997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).