acetic acid;butyl prop-2-enoate;prop-2-enoic acid

C12H20O6 — CID 159700661

IUPACacetic acid;butyl prop-2-enoate;prop-2-enoic acid
SMILESC=CC(=O)O.C=CC(=O)OCCCC.CC(=O)O
InChIInChI=1S/C7H12O2.C3H4O2.C2H4O2/c1-3-5-6-9-7(8)4-2;1-2-3(4)5;1-2(3)4/h4H,2-3,5-6H2,1H3;2H,1H2,(H,4,5);1H3,(H,3,4)
InChIKeyMXORBGQWVTXEAF-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.86
Rot. Bonds5

About acetic acid;butyl prop-2-enoate;prop-2-enoic acid

acetic acid;butyl prop-2-enoate;prop-2-enoic acid (PubChem CID 159700661) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is acetic acid;butyl prop-2-enoate;prop-2-enoic acid.

Molecular Properties

Compound Nameacetic acid;butyl prop-2-enoate;prop-2-enoic acid
PubChem CID159700661
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Nameacetic acid;butyl prop-2-enoate;prop-2-enoic acid
SMILESC=CC(=O)O.C=CC(=O)OCCCC.CC(=O)O
InChIInChI=1S/C7H12O2.C3H4O2.C2H4O2/c1-3-5-6-9-7(8)4-2;1-2-3(4)5;1-2(3)4/h4H,2-3,5-6H2,1H3;2H,1H2,(H,4,5);1H3,(H,3,4)
InChIKeyMXORBGQWVTXEAF-UHFFFAOYSA-N
XLogP1.86
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

butan-2-one;butyl prop-2-enoate
CID 88737685
octyl prop-2-enoate;prop-2-enoic acid
CID 87340168
butyl prop-2-enoate;bis(ethyl prop-2-enoate)
CID 174617066
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 161441199
ethenol;hexyl prop-2-enoate;prop-2-enoic acid
CID 88838296
butyl prop-2-enoate;3-prop-2-enoyloxypropanoic acid
CID 159949412
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
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
hexyl prop-2-enoate
CID 17259
decyl prop-2-enoate
CID 162172023

Frequently Asked Questions

What is the IUPAC name of acetic acid;butyl prop-2-enoate;prop-2-enoic acid?
The IUPAC name of acetic acid;butyl prop-2-enoate;prop-2-enoic acid (CID 159700661) is acetic acid;butyl prop-2-enoate;prop-2-enoic acid.
What is the SMILES notation for acetic acid;butyl prop-2-enoate;prop-2-enoic acid?
The canonical SMILES for acetic acid;butyl prop-2-enoate;prop-2-enoic acid is C=CC(=O)O.C=CC(=O)OCCCC.CC(=O)O.
What is the InChIKey of acetic acid;butyl prop-2-enoate;prop-2-enoic acid?
The InChIKey is MXORBGQWVTXEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C3H4O2.C2H4O2/c1-3-5-6-9-7(8)4-2;1-2-3(4)5;1-2(3)4/h4H,2-3,5-6H2,1H3;2H,1H2,(H,4,5);1H3,(H,3,4).
What are the key properties of acetic acid;butyl prop-2-enoate;prop-2-enoic acid?
acetic acid;butyl prop-2-enoate;prop-2-enoic acid has a molecular weight of 260.29 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;butyl prop-2-enoate;prop-2-enoic acid is sourced from PubChem (CID 159700661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).