methyl 3-(6-bromooxy-5-hept-5-en-2-yloxan-2-yl)propanoate

C16H27BrO4 — CID 70552002

IUPACmethyl 3-(6-bromooxy-5-hept-5-en-2-yloxan-2-yl)propanoate
SMILESCC=CCCC(C)C1CCC(CCC(=O)OC)OC1OBr
InChIInChI=1S/C16H27BrO4/c1-4-5-6-7-12(2)14-10-8-13(20-16(14)21-17)9-11-15(18)19-3/h4-5,12-14,16H,6-11H2,1-3H3
InChIKeyAJEVWIFBNGEQMK-UHFFFAOYSA-N
MW363.29 g/mol
LogP4.38
Rot. Bonds8

About methyl 3-(6-bromooxy-5-hept-5-en-2-yloxan-2-yl)propanoate

methyl 3-(6-bromooxy-5-hept-5-en-2-yloxan-2-yl)propanoate (PubChem CID 70552002) has the molecular formula C16H27BrO4 and a molecular weight of 363.29 g/mol. Its IUPAC name is methyl 3-(6-bromooxy-5-hept-5-en-2-yloxan-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(6-bromooxy-5-hept-5-en-2-yloxan-2-yl)propanoate
PubChem CID70552002
Molecular FormulaC16H27BrO4
Molecular Weight363.29 g/mol
Exact Mass362.11
IUPAC Namemethyl 3-(6-bromooxy-5-hept-5-en-2-yloxan-2-yl)propanoate
SMILESCC=CCCC(C)C1CCC(CCC(=O)OC)OC1OBr
InChIInChI=1S/C16H27BrO4/c1-4-5-6-7-12(2)14-10-8-13(20-16(14)21-17)9-11-15(18)19-3/h4-5,12-14,16H,6-11H2,1-3H3
InChIKeyAJEVWIFBNGEQMK-UHFFFAOYSA-N
XLogP4.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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methyl 4-cyclohexylpentanoate
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methyl 3-(3-chloro-1,2-oxazolidin-5-yl)propanoate
CID 91824106
methyl 11-[(2S,5S)-5-propyloxolan-2-yl]undecanoate
CID 71389588
ethane;methyl 3-[(2S,3aS,5R,7aS)-5-[(2R)-2-cyanopropyl]-3a-ethyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate
CID 143786682
methyl 3-[(2S,3aS,7aS)-3a-(iodomethyl)-5-[(2R)-2-isocyanopropyl]-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]propanoate
CID 88555835
methyl undeca-5,9-dienoate
CID 57288687
(3-methoxy-3-oxopropyl)-trimethylphosphanium
CID 87216267
methyl 3-[(2R)-6-bromo-3,4-dihydro-2H-chromen-2-yl]propanoate
CID 138319732
methyl 2-[3-oxo-2-[(Z)-pent-3-enyl]cyclopentyl]acetate
CID 172720888
methyl 4-[5-(12-bromododeca-3,11-dien-1-ynyl)oxolan-2-yl]butanoate
CID 73300751
methyl 4-(6-heptadecyloxan-2-yl)butanoate
CID 543638

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-bromooxy-5-hept-5-en-2-yloxan-2-yl)propanoate?
The IUPAC name of methyl 3-(6-bromooxy-5-hept-5-en-2-yloxan-2-yl)propanoate (CID 70552002) is methyl 3-(6-bromooxy-5-hept-5-en-2-yloxan-2-yl)propanoate.
What is the SMILES notation for methyl 3-(6-bromooxy-5-hept-5-en-2-yloxan-2-yl)propanoate?
The canonical SMILES for methyl 3-(6-bromooxy-5-hept-5-en-2-yloxan-2-yl)propanoate is CC=CCCC(C)C1CCC(CCC(=O)OC)OC1OBr.
What is the InChIKey of methyl 3-(6-bromooxy-5-hept-5-en-2-yloxan-2-yl)propanoate?
The InChIKey is AJEVWIFBNGEQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrO4/c1-4-5-6-7-12(2)14-10-8-13(20-16(14)21-17)9-11-15(18)19-3/h4-5,12-14,16H,6-11H2,1-3H3.
What are the key properties of methyl 3-(6-bromooxy-5-hept-5-en-2-yloxan-2-yl)propanoate?
methyl 3-(6-bromooxy-5-hept-5-en-2-yloxan-2-yl)propanoate has a molecular weight of 363.29 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-bromooxy-5-hept-5-en-2-yloxan-2-yl)propanoate is sourced from PubChem (CID 70552002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).