propyl 5-bromohex-4-enoate

C9H15BrO2 — CID 174789322

IUPACpropyl 5-bromohex-4-enoate
SMILESCCCOC(=O)CCC=C(C)Br
InChIInChI=1S/C9H15BrO2/c1-3-7-12-9(11)6-4-5-8(2)10/h5H,3-4,6-7H2,1-2H3
InChIKeyJLDABBPRINSQAY-UHFFFAOYSA-N
MW235.12 g/mol
LogP3.02
Rot. Bonds5

About propyl 5-bromohex-4-enoate

propyl 5-bromohex-4-enoate (PubChem CID 174789322) has the molecular formula C9H15BrO2 and a molecular weight of 235.12 g/mol. Its IUPAC name is propyl 5-bromohex-4-enoate.

Molecular Properties

Compound Namepropyl 5-bromohex-4-enoate
PubChem CID174789322
Molecular FormulaC9H15BrO2
Molecular Weight235.12 g/mol
Exact Mass234.03
IUPAC Namepropyl 5-bromohex-4-enoate
SMILESCCCOC(=O)CCC=C(C)Br
InChIInChI=1S/C9H15BrO2/c1-3-7-12-9(11)6-4-5-8(2)10/h5H,3-4,6-7H2,1-2H3
InChIKeyJLDABBPRINSQAY-UHFFFAOYSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.12
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 5-bromohex-4-enoate
CID 85272039
dipropyl 4,7-dioxodecanedioate
CID 174356334
methane;propyl butanoate
CID 157187060
(5-amino-4-methyl-5-oxopent-3-enyl) butanoate
CID 135363249
propyl 3-hydroxypropanoate
CID 12778693
4-O-(2-hydroxyethyl) 1-O-propyl butanedioate
CID 87981334
bismuthane;propyl pentanoate
CID 174550006
4,7,10-trioxo-10-propoxydecanoic acid
CID 171812986
propyl (4E,7E,10E,13E,16E,18E)-docosa-4,7,10,13,16,18-hexaenoate
CID 45275306
propyl 3-[(3-oxo-3-propoxypropyl)disulfanyl]propanoate
CID 87087500
propyl docosanoate
CID 3015299
propyl (E)-octadec-9-enoate
CID 5463340

Frequently Asked Questions

What is the IUPAC name of propyl 5-bromohex-4-enoate?
The IUPAC name of propyl 5-bromohex-4-enoate (CID 174789322) is propyl 5-bromohex-4-enoate.
What is the SMILES notation for propyl 5-bromohex-4-enoate?
The canonical SMILES for propyl 5-bromohex-4-enoate is CCCOC(=O)CCC=C(C)Br.
What is the InChIKey of propyl 5-bromohex-4-enoate?
The InChIKey is JLDABBPRINSQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrO2/c1-3-7-12-9(11)6-4-5-8(2)10/h5H,3-4,6-7H2,1-2H3.
What are the key properties of propyl 5-bromohex-4-enoate?
propyl 5-bromohex-4-enoate has a molecular weight of 235.12 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-bromohex-4-enoate is sourced from PubChem (CID 174789322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).