3-bromo-2-ethyl-9-pentyloxonane-5,6-diol

C15H29BrO3 — CID 123783471

IUPAC3-bromo-2-ethyl-9-pentyloxonane-5,6-diol
SMILESCCCCCC1CCC(O)C(O)CC(Br)C(CC)O1
InChIInChI=1S/C15H29BrO3/c1-3-5-6-7-11-8-9-13(17)14(18)10-12(16)15(4-2)19-11/h11-15,17-18H,3-10H2,1-2H3
InChIKeyZURZBBJGOPIYFV-UHFFFAOYSA-N
MW337.30 g/mol
LogP3.40
Rot. Bonds5

About 3-bromo-2-ethyl-9-pentyloxonane-5,6-diol

3-bromo-2-ethyl-9-pentyloxonane-5,6-diol (PubChem CID 123783471) has the molecular formula C15H29BrO3 and a molecular weight of 337.30 g/mol. Its IUPAC name is 3-bromo-2-ethyl-9-pentyloxonane-5,6-diol.

Molecular Properties

Compound Name3-bromo-2-ethyl-9-pentyloxonane-5,6-diol
PubChem CID123783471
Molecular FormulaC15H29BrO3
Molecular Weight337.30 g/mol
Exact Mass336.13
IUPAC Name3-bromo-2-ethyl-9-pentyloxonane-5,6-diol
SMILESCCCCCC1CCC(O)C(O)CC(Br)C(CC)O1
InChIInChI=1S/C15H29BrO3/c1-3-5-6-7-11-8-9-13(17)14(18)10-12(16)15(4-2)19-11/h11-15,17-18H,3-10H2,1-2H3
InChIKeyZURZBBJGOPIYFV-UHFFFAOYSA-N
XLogP3.40
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,5R)-2,5-di(pentadecyl)oxolane
CID 71352690
2-(hydroxymethyl)-6-pentyloxane-3,4-diol
CID 91192531
[(2S,5R)-5-decyloxolan-2-yl]methanol
CID 42627830
[(2S,5R)-5-heptadecyloxolan-2-yl]methanol
CID 57189033
(5-heptyloxolan-2-yl)methanol
CID 11820121
2-methyl-5-octadecyloxolane
CID 167511066
2-(hydroxymethyl)-3-pentan-3-yloxy-6-pentyloxan-4-ol
CID 123662386
2-(5-decyloxolan-2-yl)acetic acid
CID 14377096
2-nonylcyclopentane-1,3-diol
CID 163304158
(5S,6R)-5-heptyl-6-octyloxan-2-ol
CID 23401616
(3R,4R)-3,4-dihydroxy-6-nonyloxan-2-one
CID 162965017
(2R,3R,5R)-5-[(1R)-1-hydroxyhexyl]-2-pentyloxolan-3-ol
CID 10777626

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-ethyl-9-pentyloxonane-5,6-diol?
The IUPAC name of 3-bromo-2-ethyl-9-pentyloxonane-5,6-diol (CID 123783471) is 3-bromo-2-ethyl-9-pentyloxonane-5,6-diol.
What is the SMILES notation for 3-bromo-2-ethyl-9-pentyloxonane-5,6-diol?
The canonical SMILES for 3-bromo-2-ethyl-9-pentyloxonane-5,6-diol is CCCCCC1CCC(O)C(O)CC(Br)C(CC)O1.
What is the InChIKey of 3-bromo-2-ethyl-9-pentyloxonane-5,6-diol?
The InChIKey is ZURZBBJGOPIYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29BrO3/c1-3-5-6-7-11-8-9-13(17)14(18)10-12(16)15(4-2)19-11/h11-15,17-18H,3-10H2,1-2H3.
What are the key properties of 3-bromo-2-ethyl-9-pentyloxonane-5,6-diol?
3-bromo-2-ethyl-9-pentyloxonane-5,6-diol has a molecular weight of 337.30 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-ethyl-9-pentyloxonane-5,6-diol is sourced from PubChem (CID 123783471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).