bromobenzene;propyl 3-methylbutanoate

C14H21BrO2 — CID 174540636

IUPACbromobenzene;propyl 3-methylbutanoate
SMILESBrc1ccccc1.CCCOC(=O)CC(C)C
InChIInChI=1S/C8H16O2.C6H5Br/c1-4-5-10-8(9)6-7(2)3;7-6-4-2-1-3-5-6/h7H,4-6H2,1-3H3;1-5H
InChIKeyLXKLDSCJONGMDQ-UHFFFAOYSA-N
MW301.22 g/mol
LogP4.43
Rot. Bonds4

About bromobenzene;propyl 3-methylbutanoate

bromobenzene;propyl 3-methylbutanoate (PubChem CID 174540636) has the molecular formula C14H21BrO2 and a molecular weight of 301.22 g/mol. Its IUPAC name is bromobenzene;propyl 3-methylbutanoate.

Molecular Properties

Compound Namebromobenzene;propyl 3-methylbutanoate
PubChem CID174540636
Molecular FormulaC14H21BrO2
Molecular Weight301.22 g/mol
Exact Mass300.07
IUPAC Namebromobenzene;propyl 3-methylbutanoate
SMILESBrc1ccccc1.CCCOC(=O)CC(C)C
InChIInChI=1S/C8H16O2.C6H5Br/c1-4-5-10-8(9)6-7(2)3;7-6-4-2-1-3-5-6/h7H,4-6H2,1-3H3;1-5H
InChIKeyLXKLDSCJONGMDQ-UHFFFAOYSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

propyl (3S)-3-hydroxy-3-phenylpropanoate
CID 102185519
propyl (3R)-3-(2-bromophenyl)-3-hydroxypropanoate
CID 11694906
dipropyl 2-phenoxybutanedioate
CID 139989420
propyl (2R)-2-phenylpropanoate
CID 14926551
2-aminopropanoic acid;bromobenzene
CID 174728790
bromobenzene;2-methylpropanoic acid
CID 161414632
(2-bromophenyl) 3-methylbutanoate
CID 121271794
propyl 3-phenoxypropanoate
CID 43389568
4-O-(4-bromophenyl) 1-O-propyl butanedioate
CID 91702581
triphenyl(propoxycarbonyl)phosphanium
CID 155678624
1-O,1-O-dibenzyl 2-O,3-O-dipropyl propane-1,1,2,3-tetracarboxylate
CID 177454870
propyl 3-aminobutanoate
CID 43247954

Frequently Asked Questions

What is the IUPAC name of bromobenzene;propyl 3-methylbutanoate?
The IUPAC name of bromobenzene;propyl 3-methylbutanoate (CID 174540636) is bromobenzene;propyl 3-methylbutanoate.
What is the SMILES notation for bromobenzene;propyl 3-methylbutanoate?
The canonical SMILES for bromobenzene;propyl 3-methylbutanoate is Brc1ccccc1.CCCOC(=O)CC(C)C.
What is the InChIKey of bromobenzene;propyl 3-methylbutanoate?
The InChIKey is LXKLDSCJONGMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.C6H5Br/c1-4-5-10-8(9)6-7(2)3;7-6-4-2-1-3-5-6/h7H,4-6H2,1-3H3;1-5H.
What are the key properties of bromobenzene;propyl 3-methylbutanoate?
bromobenzene;propyl 3-methylbutanoate has a molecular weight of 301.22 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromobenzene;propyl 3-methylbutanoate is sourced from PubChem (CID 174540636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).