butyl prop-2-enoate;3-prop-2-enoyloxypropanoic acid

C13H20O6 — CID 159949412

IUPACbutyl prop-2-enoate;3-prop-2-enoyloxypropanoic acid
SMILESC=CC(=O)OCCC(=O)O.C=CC(=O)OCCCC
InChIInChI=1S/C7H12O2.C6H8O4/c1-3-5-6-9-7(8)4-2;1-2-6(9)10-4-3-5(7)8/h4H,2-3,5-6H2,1H3;2H,1,3-4H2,(H,7,8)
InChIKeyOBXJIHFZFLDFJB-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.71
Rot. Bonds8

About butyl prop-2-enoate;3-prop-2-enoyloxypropanoic acid

butyl prop-2-enoate;3-prop-2-enoyloxypropanoic acid (PubChem CID 159949412) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is butyl prop-2-enoate;3-prop-2-enoyloxypropanoic acid.

Molecular Properties

Compound Namebutyl prop-2-enoate;3-prop-2-enoyloxypropanoic acid
PubChem CID159949412
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Namebutyl prop-2-enoate;3-prop-2-enoyloxypropanoic acid
SMILESC=CC(=O)OCCC(=O)O.C=CC(=O)OCCCC
InChIInChI=1S/C7H12O2.C6H8O4/c1-3-5-6-9-7(8)4-2;1-2-6(9)10-4-3-5(7)8/h4H,2-3,5-6H2,1H3;2H,1,3-4H2,(H,7,8)
InChIKeyOBXJIHFZFLDFJB-UHFFFAOYSA-N
XLogP1.71
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

acetic acid;butyl prop-2-enoate;prop-2-enoic acid
CID 159700661
butyl prop-2-enoate;bis(ethyl prop-2-enoate)
CID 174617066
octyl prop-2-enoate;prop-2-enoic acid
CID 87340168
butan-2-one;butyl prop-2-enoate
CID 88737685
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
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
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
butyl prop-2-enoate;2-methylidenehexanoic acid;prop-2-enoic acid
CID 160957127

Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enoate;3-prop-2-enoyloxypropanoic acid?
The IUPAC name of butyl prop-2-enoate;3-prop-2-enoyloxypropanoic acid (CID 159949412) is butyl prop-2-enoate;3-prop-2-enoyloxypropanoic acid.
What is the SMILES notation for butyl prop-2-enoate;3-prop-2-enoyloxypropanoic acid?
The canonical SMILES for butyl prop-2-enoate;3-prop-2-enoyloxypropanoic acid is C=CC(=O)OCCC(=O)O.C=CC(=O)OCCCC.
What is the InChIKey of butyl prop-2-enoate;3-prop-2-enoyloxypropanoic acid?
The InChIKey is OBXJIHFZFLDFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C6H8O4/c1-3-5-6-9-7(8)4-2;1-2-6(9)10-4-3-5(7)8/h4H,2-3,5-6H2,1H3;2H,1,3-4H2,(H,7,8).
What are the key properties of butyl prop-2-enoate;3-prop-2-enoyloxypropanoic acid?
butyl prop-2-enoate;3-prop-2-enoyloxypropanoic acid has a molecular weight of 272.30 g/mol, XLogP of 1.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;3-prop-2-enoyloxypropanoic acid is sourced from PubChem (CID 159949412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).