but-3-yn-2-yl 5-bromopentanoate

C9H13BrO2 — CID 530702

IUPACbut-3-yn-2-yl 5-bromopentanoate
SMILESC#CC(C)OC(=O)CCCCBr
InChIInChI=1S/C9H13BrO2/c1-3-8(2)12-9(11)6-4-5-7-10/h1,8H,4-7H2,2H3
InChIKeyQQDZXNCLKIJSHT-UHFFFAOYSA-N
MW233.10 g/mol
LogP2.12
Rot. Bonds5

About but-3-yn-2-yl 5-bromopentanoate

but-3-yn-2-yl 5-bromopentanoate (PubChem CID 530702) has the molecular formula C9H13BrO2 and a molecular weight of 233.10 g/mol. Its IUPAC name is but-3-yn-2-yl 5-bromopentanoate.

Molecular Properties

Compound Namebut-3-yn-2-yl 5-bromopentanoate
PubChem CID530702
Molecular FormulaC9H13BrO2
Molecular Weight233.10 g/mol
Exact Mass232.01
IUPAC Namebut-3-yn-2-yl 5-bromopentanoate
SMILESC#CC(C)OC(=O)CCCCBr
InChIInChI=1S/C9H13BrO2/c1-3-8(2)12-9(11)6-4-5-7-10/h1,8H,4-7H2,2H3
InChIKeyQQDZXNCLKIJSHT-UHFFFAOYSA-N
XLogP2.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.10
LogP ≤ 52.12
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-O-but-3-yn-2-yl 5-O-(2-methylpentan-3-yl) pentanedioate
CID 91708448
10-O-but-3-yn-2-yl 1-O-nonyl decanedioate
CID 91728687
but-3-yn-2-yl 5-phenylpentanoate
CID 91699543
5-O-but-3-yn-2-yl 1-O-decyl pentanedioate
CID 91705441
4-O-but-3-yn-2-yl 1-O-(10-chlorodecyl) butanedioate
CID 91702124
5-O-but-3-yn-2-yl 1-O-(2-ethylphenyl) pentanedioate
CID 91707471
tetradecan-2-yl 6-bromohexanoate
CID 534466
but-3-yn-2-yl carbonofluoridate
CID 126746139
methyl 20-bromoicosanoate
CID 155895697
nonadecan-10-yl 8-bromooctanoate
CID 176548771
hexan-3-yl 6-bromohexanoate
CID 175414714
pentacosan-13-yl 8-bromooctanoate
CID 166534188

Frequently Asked Questions

What is the IUPAC name of but-3-yn-2-yl 5-bromopentanoate?
The IUPAC name of but-3-yn-2-yl 5-bromopentanoate (CID 530702) is but-3-yn-2-yl 5-bromopentanoate.
What is the SMILES notation for but-3-yn-2-yl 5-bromopentanoate?
The canonical SMILES for but-3-yn-2-yl 5-bromopentanoate is C#CC(C)OC(=O)CCCCBr.
What is the InChIKey of but-3-yn-2-yl 5-bromopentanoate?
The InChIKey is QQDZXNCLKIJSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrO2/c1-3-8(2)12-9(11)6-4-5-7-10/h1,8H,4-7H2,2H3.
What are the key properties of but-3-yn-2-yl 5-bromopentanoate?
but-3-yn-2-yl 5-bromopentanoate has a molecular weight of 233.10 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-yn-2-yl 5-bromopentanoate is sourced from PubChem (CID 530702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).