methyl 2-bromo-3-(3-methylcyclohexyl)oxypropanoate

C11H19BrO3 — CID 81092090

IUPACmethyl 2-bromo-3-(3-methylcyclohexyl)oxypropanoate
SMILESCOC(=O)C(Br)COC1CCCC(C)C1
InChIInChI=1S/C11H19BrO3/c1-8-4-3-5-9(6-8)15-7-10(12)11(13)14-2/h8-10H,3-7H2,1-2H3
InChIKeyPWXRDFDKOWTBDT-UHFFFAOYSA-N
MW279.17 g/mol
LogP2.52
Rot. Bonds4

About methyl 2-bromo-3-(3-methylcyclohexyl)oxypropanoate

methyl 2-bromo-3-(3-methylcyclohexyl)oxypropanoate (PubChem CID 81092090) has the molecular formula C11H19BrO3 and a molecular weight of 279.17 g/mol. Its IUPAC name is methyl 2-bromo-3-(3-methylcyclohexyl)oxypropanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(3-methylcyclohexyl)oxypropanoate
PubChem CID81092090
Molecular FormulaC11H19BrO3
Molecular Weight279.17 g/mol
Exact Mass278.05
IUPAC Namemethyl 2-bromo-3-(3-methylcyclohexyl)oxypropanoate
SMILESCOC(=O)C(Br)COC1CCCC(C)C1
InChIInChI=1S/C11H19BrO3/c1-8-4-3-5-9(6-8)15-7-10(12)11(13)14-2/h8-10H,3-7H2,1-2H3
InChIKeyPWXRDFDKOWTBDT-UHFFFAOYSA-N
XLogP2.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.17
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-3-cyclobutyloxypropanoate
CID 81092556
2-[[2-hydroxy-3-(3-methylcyclohexyl)oxypropyl]amino]propanamide
CID 54938859
2-[[2-hydroxy-3-(3-methylcyclohexyl)oxypropyl]amino]-2-methylpropanamide
CID 61219988
3-amino-4-(3-methylcyclohexyl)oxybutan-1-ol
CID 64900085
methyl 2-acetamido-3-(3-methoxycyclohexyl)oxypropanoate
CID 65442802
3-[[2-hydroxy-3-(3-methylcyclohexyl)oxypropyl]amino]-3-methylbutanamide
CID 104580076
2-cyclopropyl-3-(3-methylcyclohexyl)oxy-2-(propan-2-ylamino)propanamide
CID 63919936
3-(3-methylcyclohexyl)oxypropane-1,2-diol;propane
CID 143832011
1-(ethylamino)-3-(3-methylcyclohexyl)oxypropan-2-ol
CID 43166266
1-(2-hydroxypropylamino)-3-(3-methylcyclohexyl)oxypropan-2-ol
CID 60634608
1-methoxy-3-(3-methylcyclohexyl)oxy-N-propylpropan-2-amine
CID 107506735
ethane;3-(3-methylcyclohexyl)oxypropane-1,2-diol;propane;hydrate
CID 145159351

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(3-methylcyclohexyl)oxypropanoate?
The IUPAC name of methyl 2-bromo-3-(3-methylcyclohexyl)oxypropanoate (CID 81092090) is methyl 2-bromo-3-(3-methylcyclohexyl)oxypropanoate.
What is the SMILES notation for methyl 2-bromo-3-(3-methylcyclohexyl)oxypropanoate?
The canonical SMILES for methyl 2-bromo-3-(3-methylcyclohexyl)oxypropanoate is COC(=O)C(Br)COC1CCCC(C)C1.
What is the InChIKey of methyl 2-bromo-3-(3-methylcyclohexyl)oxypropanoate?
The InChIKey is PWXRDFDKOWTBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrO3/c1-8-4-3-5-9(6-8)15-7-10(12)11(13)14-2/h8-10H,3-7H2,1-2H3.
What are the key properties of methyl 2-bromo-3-(3-methylcyclohexyl)oxypropanoate?
methyl 2-bromo-3-(3-methylcyclohexyl)oxypropanoate has a molecular weight of 279.17 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(3-methylcyclohexyl)oxypropanoate is sourced from PubChem (CID 81092090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).