2-oxodecan-4-yl 6-bromo-3-methoxyhexanoate

C17H31BrO4 — CID 176737054

IUPAC2-oxodecan-4-yl 6-bromo-3-methoxyhexanoate
SMILESCCCCCCC(CC(C)=O)OC(=O)CC(CCCBr)OC
InChIInChI=1S/C17H31BrO4/c1-4-5-6-7-9-16(12-14(2)19)22-17(20)13-15(21-3)10-8-11-18/h15-16H,4-13H2,1-3H3
InChIKeyMQQPUAPGJNVQMQ-UHFFFAOYSA-N
MW379.34 g/mol
LogP4.43
Rot. Bonds14

About 2-oxodecan-4-yl 6-bromo-3-methoxyhexanoate

2-oxodecan-4-yl 6-bromo-3-methoxyhexanoate (PubChem CID 176737054) has the molecular formula C17H31BrO4 and a molecular weight of 379.34 g/mol. Its IUPAC name is 2-oxodecan-4-yl 6-bromo-3-methoxyhexanoate.

Molecular Properties

Compound Name2-oxodecan-4-yl 6-bromo-3-methoxyhexanoate
PubChem CID176737054
Molecular FormulaC17H31BrO4
Molecular Weight379.34 g/mol
Exact Mass378.14
IUPAC Name2-oxodecan-4-yl 6-bromo-3-methoxyhexanoate
SMILESCCCCCCC(CC(C)=O)OC(=O)CC(CCCBr)OC
InChIInChI=1S/C17H31BrO4/c1-4-5-6-7-9-16(12-14(2)19)22-17(20)13-15(21-3)10-8-11-18/h15-16H,4-13H2,1-3H3
InChIKeyMQQPUAPGJNVQMQ-UHFFFAOYSA-N
XLogP4.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-methoxyundecan-2-one
CID 14005013
nonadecan-10-yl 8-bromooctanoate
CID 176548771
pentacosan-13-yl 8-bromooctanoate
CID 166534188
3-methoxynonanoic acid
CID 139673009
ethyl 6-methoxy-8-oxononanoate
CID 59791318
tridecan-4-yl 6-bromohexanoate
CID 534934
4-ethoxytridecan-2-one
CID 89225856
methyl (13R)-13-methoxynonadecanoate
CID 163048020
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
undecan-6-yl octadecanoate
CID 164901581
icosan-8-yl dodecanoate
CID 175390267

Frequently Asked Questions

What is the IUPAC name of 2-oxodecan-4-yl 6-bromo-3-methoxyhexanoate?
The IUPAC name of 2-oxodecan-4-yl 6-bromo-3-methoxyhexanoate (CID 176737054) is 2-oxodecan-4-yl 6-bromo-3-methoxyhexanoate.
What is the SMILES notation for 2-oxodecan-4-yl 6-bromo-3-methoxyhexanoate?
The canonical SMILES for 2-oxodecan-4-yl 6-bromo-3-methoxyhexanoate is CCCCCCC(CC(C)=O)OC(=O)CC(CCCBr)OC.
What is the InChIKey of 2-oxodecan-4-yl 6-bromo-3-methoxyhexanoate?
The InChIKey is MQQPUAPGJNVQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31BrO4/c1-4-5-6-7-9-16(12-14(2)19)22-17(20)13-15(21-3)10-8-11-18/h15-16H,4-13H2,1-3H3.
What are the key properties of 2-oxodecan-4-yl 6-bromo-3-methoxyhexanoate?
2-oxodecan-4-yl 6-bromo-3-methoxyhexanoate has a molecular weight of 379.34 g/mol, XLogP of 4.43, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxodecan-4-yl 6-bromo-3-methoxyhexanoate is sourced from PubChem (CID 176737054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).