1-bromo-2-pentoxyhexan-3-one

C11H21BrO2 — CID 174675174

IUPAC1-bromo-2-pentoxyhexan-3-one
SMILESCCCCCOC(CBr)C(=O)CCC
InChIInChI=1S/C11H21BrO2/c1-3-5-6-8-14-11(9-12)10(13)7-4-2/h11H,3-9H2,1-2H3
InChIKeyDHCCVAPTIJWBOK-UHFFFAOYSA-N
MW265.19 g/mol
LogP3.33
Rot. Bonds9

About 1-bromo-2-pentoxyhexan-3-one

1-bromo-2-pentoxyhexan-3-one (PubChem CID 174675174) has the molecular formula C11H21BrO2 and a molecular weight of 265.19 g/mol. Its IUPAC name is 1-bromo-2-pentoxyhexan-3-one.

Molecular Properties

Compound Name1-bromo-2-pentoxyhexan-3-one
PubChem CID174675174
Molecular FormulaC11H21BrO2
Molecular Weight265.19 g/mol
Exact Mass264.07
IUPAC Name1-bromo-2-pentoxyhexan-3-one
SMILESCCCCCOC(CBr)C(=O)CCC
InChIInChI=1S/C11H21BrO2/c1-3-5-6-8-14-11(9-12)10(13)7-4-2/h11H,3-9H2,1-2H3
InChIKeyDHCCVAPTIJWBOK-UHFFFAOYSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-decoxydecanoic acid
CID 152638766
5-methoxynonan-4-one
CID 83225262
2-nonadecoxybutanedioic acid
CID 122611322
(4S)-2-methyl-4-pentoxyheptan-3-one
CID 176614689
1-hydroxy-2-pentoxyhex-5-en-3-one
CID 88840071
1-pentoxypropyl butanoate
CID 87362466
2-pentoxypropanamide
CID 62900296
3-pentoxybutan-2-one
CID 43801294
2-(3-nonoxypropoxy)hexanoic acid
CID 175887191
pentyl butanoate
CID 10890
(2S)-2-heptoxypropanoic acid
CID 22301798
2-hexoxy-3-methoxypropanehydrazide
CID 103229247

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-pentoxyhexan-3-one?
The IUPAC name of 1-bromo-2-pentoxyhexan-3-one (CID 174675174) is 1-bromo-2-pentoxyhexan-3-one.
What is the SMILES notation for 1-bromo-2-pentoxyhexan-3-one?
The canonical SMILES for 1-bromo-2-pentoxyhexan-3-one is CCCCCOC(CBr)C(=O)CCC.
What is the InChIKey of 1-bromo-2-pentoxyhexan-3-one?
The InChIKey is DHCCVAPTIJWBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrO2/c1-3-5-6-8-14-11(9-12)10(13)7-4-2/h11H,3-9H2,1-2H3.
What are the key properties of 1-bromo-2-pentoxyhexan-3-one?
1-bromo-2-pentoxyhexan-3-one has a molecular weight of 265.19 g/mol, XLogP of 3.33, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-pentoxyhexan-3-one is sourced from PubChem (CID 174675174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).