6-[2-(bromomethyl)prop-2-enoyloxy]heptanoic acid

C11H17BrO4 — CID 122596973

IUPAC6-[2-(bromomethyl)prop-2-enoyloxy]heptanoic acid
SMILESC=C(CBr)C(=O)OC(C)CCCCC(=O)O
InChIInChI=1S/C11H17BrO4/c1-8(7-12)11(15)16-9(2)5-3-4-6-10(13)14/h9H,1,3-7H2,2H3,(H,13,14)
InChIKeyPTWREGRAIVVBDI-UHFFFAOYSA-N
MW293.16 g/mol
LogP2.51
Rot. Bonds8

About 6-[2-(bromomethyl)prop-2-enoyloxy]heptanoic acid

6-[2-(bromomethyl)prop-2-enoyloxy]heptanoic acid (PubChem CID 122596973) has the molecular formula C11H17BrO4 and a molecular weight of 293.16 g/mol. Its IUPAC name is 6-[2-(bromomethyl)prop-2-enoyloxy]heptanoic acid.

Molecular Properties

Compound Name6-[2-(bromomethyl)prop-2-enoyloxy]heptanoic acid
PubChem CID122596973
Molecular FormulaC11H17BrO4
Molecular Weight293.16 g/mol
Exact Mass292.03
IUPAC Name6-[2-(bromomethyl)prop-2-enoyloxy]heptanoic acid
SMILESC=C(CBr)C(=O)OC(C)CCCCC(=O)O
InChIInChI=1S/C11H17BrO4/c1-8(7-12)11(15)16-9(2)5-3-4-6-10(13)14/h9H,1,3-7H2,2H3,(H,13,14)
InChIKeyPTWREGRAIVVBDI-UHFFFAOYSA-N
XLogP2.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

7-acetyloxyoctanoic acid
CID 14119881
methane;(2-methyl-7-oxooctan-2-yl) 2-(bromomethyl)prop-2-enoate;6-oxoheptyl 2-(bromomethyl)prop-2-enoate;7-oxooctan-2-yl 2-(bromomethyl)prop-2-enoate
CID 161007392
(5R)-5-acetyloxyhexanoic acid
CID 87649956
hexadecanoic acid;octan-2-yl decanoate
CID 175161425
13-icosanoyloxytetradecanoic acid
CID 133049913
23-docosanoyloxytetracosanoic acid
CID 133050807
29-tetradecanoyloxytriacontanoic acid
CID 175500043
14-(2-hydroxyethoxy)pentadecanoic acid
CID 173440000
4-[5-(4-carboxypent-4-enoxycarbonyl)hex-5-en-2-yloxycarbonyl]pent-4-enoic acid
CID 57215206
6-bromoheptanoic acid
CID 18767531
hexanedioic acid;hexane-2,5-diol
CID 160536258
6-[2-(2-methylprop-2-enoyloxy)propoxy]-6-oxohexanoic acid
CID 87076914

Frequently Asked Questions

What is the IUPAC name of 6-[2-(bromomethyl)prop-2-enoyloxy]heptanoic acid?
The IUPAC name of 6-[2-(bromomethyl)prop-2-enoyloxy]heptanoic acid (CID 122596973) is 6-[2-(bromomethyl)prop-2-enoyloxy]heptanoic acid.
What is the SMILES notation for 6-[2-(bromomethyl)prop-2-enoyloxy]heptanoic acid?
The canonical SMILES for 6-[2-(bromomethyl)prop-2-enoyloxy]heptanoic acid is C=C(CBr)C(=O)OC(C)CCCCC(=O)O.
What is the InChIKey of 6-[2-(bromomethyl)prop-2-enoyloxy]heptanoic acid?
The InChIKey is PTWREGRAIVVBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrO4/c1-8(7-12)11(15)16-9(2)5-3-4-6-10(13)14/h9H,1,3-7H2,2H3,(H,13,14).
What are the key properties of 6-[2-(bromomethyl)prop-2-enoyloxy]heptanoic acid?
6-[2-(bromomethyl)prop-2-enoyloxy]heptanoic acid has a molecular weight of 293.16 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(bromomethyl)prop-2-enoyloxy]heptanoic acid is sourced from PubChem (CID 122596973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).