methyl 4-bromo-2-propyldecanoate

C14H27BrO2 — CID 134995742

IUPACmethyl 4-bromo-2-propyldecanoate
SMILESCCCCCCC(Br)CC(CCC)C(=O)OC
InChIInChI=1S/C14H27BrO2/c1-4-6-7-8-10-13(15)11-12(9-5-2)14(16)17-3/h12-13H,4-11H2,1-3H3
InChIKeyKZFIDVKUUJEFSF-UHFFFAOYSA-N
MW307.27 g/mol
LogP4.70
Rot. Bonds10

About methyl 4-bromo-2-propyldecanoate

methyl 4-bromo-2-propyldecanoate (PubChem CID 134995742) has the molecular formula C14H27BrO2 and a molecular weight of 307.27 g/mol. Its IUPAC name is methyl 4-bromo-2-propyldecanoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-propyldecanoate
PubChem CID134995742
Molecular FormulaC14H27BrO2
Molecular Weight307.27 g/mol
Exact Mass306.12
IUPAC Namemethyl 4-bromo-2-propyldecanoate
SMILESCCCCCCC(Br)CC(CCC)C(=O)OC
InChIInChI=1S/C14H27BrO2/c1-4-6-7-8-10-13(15)11-12(9-5-2)14(16)17-3/h12-13H,4-11H2,1-3H3
InChIKeyKZFIDVKUUJEFSF-UHFFFAOYSA-N
XLogP4.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 54.70
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

methyl 2-propyltetradecanoate
CID 174361538
methyl 2-undecyltridecanoate
CID 176610383
methyl (2S)-2-bromotetradecanoate
CID 95858647
methyl (Z)-2-propyloctadec-9-enoate
CID 174670601
methyl (2R,3S)-2,3-dibromononanoate
CID 134966243
methyl 4-oxo-2-propyltridecanoate
CID 123983660
methyl 6-hydroxy-2-propylhexanoate
CID 176968447
methyl 3-bromo-2-hydroxyhexadecanoate
CID 71429988
methyl 9-bromooctadecanoate
CID 11731588
dimethyl 2-dodecylpropanedioate
CID 158514957
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335
dimethyl 2-tetradecylnonanedioate
CID 4222825

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-propyldecanoate?
The IUPAC name of methyl 4-bromo-2-propyldecanoate (CID 134995742) is methyl 4-bromo-2-propyldecanoate.
What is the SMILES notation for methyl 4-bromo-2-propyldecanoate?
The canonical SMILES for methyl 4-bromo-2-propyldecanoate is CCCCCCC(Br)CC(CCC)C(=O)OC.
What is the InChIKey of methyl 4-bromo-2-propyldecanoate?
The InChIKey is KZFIDVKUUJEFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27BrO2/c1-4-6-7-8-10-13(15)11-12(9-5-2)14(16)17-3/h12-13H,4-11H2,1-3H3.
What are the key properties of methyl 4-bromo-2-propyldecanoate?
methyl 4-bromo-2-propyldecanoate has a molecular weight of 307.27 g/mol, XLogP of 4.70, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-propyldecanoate is sourced from PubChem (CID 134995742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).