3-(2-bromopropan-2-yl)nonyl prop-2-enoate

C15H27BrO2 — CID 141132914

IUPAC3-(2-bromopropan-2-yl)nonyl prop-2-enoate
SMILESC=CC(=O)OCCC(CCCCCC)C(C)(C)Br
InChIInChI=1S/C15H27BrO2/c1-5-7-8-9-10-13(15(3,4)16)11-12-18-14(17)6-2/h6,13H,2,5,7-12H2,1,3-4H3
InChIKeyYLTMLIDJGGTIPJ-UHFFFAOYSA-N
MW319.28 g/mol
LogP4.87
Rot. Bonds10

About 3-(2-bromopropan-2-yl)nonyl prop-2-enoate

3-(2-bromopropan-2-yl)nonyl prop-2-enoate (PubChem CID 141132914) has the molecular formula C15H27BrO2 and a molecular weight of 319.28 g/mol. Its IUPAC name is 3-(2-bromopropan-2-yl)nonyl prop-2-enoate.

Molecular Properties

Compound Name3-(2-bromopropan-2-yl)nonyl prop-2-enoate
PubChem CID141132914
Molecular FormulaC15H27BrO2
Molecular Weight319.28 g/mol
Exact Mass318.12
IUPAC Name3-(2-bromopropan-2-yl)nonyl prop-2-enoate
SMILESC=CC(=O)OCCC(CCCCCC)C(C)(C)Br
InChIInChI=1S/C15H27BrO2/c1-5-7-8-9-10-13(15(3,4)16)11-12-18-14(17)6-2/h6,13H,2,5,7-12H2,1,3-4H3
InChIKeyYLTMLIDJGGTIPJ-UHFFFAOYSA-N
XLogP4.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 54.87
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(1,1-dimethoxyethyl)dodecyl prop-2-enoate
CID 150677518
3-(2-bromopropan-2-yl)heptadecyl 2-methylprop-2-enoate
CID 141440085
3-hexylnonyl prop-2-enoate;4-nonyltridecyl prop-2-enoate;4-octyltridecyl prop-2-enoate;3-pentyldecyl prop-2-enoate
CID 159209362
3-hydroxyheptadecyl prop-2-enoate
CID 89438234
2-(1,1-dimethoxyethyl)decyl prop-2-enoate
CID 150928265
pentatriacontyl prop-2-enoate
CID 141309454
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
decyl prop-2-enoate
CID 162172023
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromopropan-2-yl)nonyl prop-2-enoate?
The IUPAC name of 3-(2-bromopropan-2-yl)nonyl prop-2-enoate (CID 141132914) is 3-(2-bromopropan-2-yl)nonyl prop-2-enoate.
What is the SMILES notation for 3-(2-bromopropan-2-yl)nonyl prop-2-enoate?
The canonical SMILES for 3-(2-bromopropan-2-yl)nonyl prop-2-enoate is C=CC(=O)OCCC(CCCCCC)C(C)(C)Br.
What is the InChIKey of 3-(2-bromopropan-2-yl)nonyl prop-2-enoate?
The InChIKey is YLTMLIDJGGTIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27BrO2/c1-5-7-8-9-10-13(15(3,4)16)11-12-18-14(17)6-2/h6,13H,2,5,7-12H2,1,3-4H3.
What are the key properties of 3-(2-bromopropan-2-yl)nonyl prop-2-enoate?
3-(2-bromopropan-2-yl)nonyl prop-2-enoate has a molecular weight of 319.28 g/mol, XLogP of 4.87, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromopropan-2-yl)nonyl prop-2-enoate is sourced from PubChem (CID 141132914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).