butyl prop-2-enoate;methyl but-2-enoate

C12H20O4 — CID 87743393

IUPACbutyl prop-2-enoate;methyl but-2-enoate
SMILESC=CC(=O)OCCCC.CC=CC(=O)OC
InChIInChI=1S/C7H12O2.C5H8O2/c1-3-5-6-9-7(8)4-2;1-3-4-5(6)7-2/h4H,2-3,5-6H2,1H3;3-4H,1-2H3
InChIKeySENAPZCPNIKHJC-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.25
Rot. Bonds5

About butyl prop-2-enoate;methyl but-2-enoate

butyl prop-2-enoate;methyl but-2-enoate (PubChem CID 87743393) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is butyl prop-2-enoate;methyl but-2-enoate.

Molecular Properties

Compound Namebutyl prop-2-enoate;methyl but-2-enoate
PubChem CID87743393
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namebutyl prop-2-enoate;methyl but-2-enoate
SMILESC=CC(=O)OCCCC.CC=CC(=O)OC
InChIInChI=1S/C7H12O2.C5H8O2/c1-3-5-6-9-7(8)4-2;1-3-4-5(6)7-2/h4H,2-3,5-6H2,1H3;3-4H,1-2H3
InChIKeySENAPZCPNIKHJC-UHFFFAOYSA-N
XLogP2.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.25
H-Bond Donors ≤ 50
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

butyl prop-2-enoate;bis(ethyl prop-2-enoate)
CID 174617066
docosyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid
CID 170852340
acetic acid;butyl prop-2-enoate;prop-2-enoic acid
CID 159700661
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
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
pentatriacontyl prop-2-enoate
CID 141309454
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
4-[dibutoxy(4-prop-2-enoyloxybutoxy)silyl]oxybutyl prop-2-enoate
CID 139621276

Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enoate;methyl but-2-enoate?
The IUPAC name of butyl prop-2-enoate;methyl but-2-enoate (CID 87743393) is butyl prop-2-enoate;methyl but-2-enoate.
What is the SMILES notation for butyl prop-2-enoate;methyl but-2-enoate?
The canonical SMILES for butyl prop-2-enoate;methyl but-2-enoate is C=CC(=O)OCCCC.CC=CC(=O)OC.
What is the InChIKey of butyl prop-2-enoate;methyl but-2-enoate?
The InChIKey is SENAPZCPNIKHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C5H8O2/c1-3-5-6-9-7(8)4-2;1-3-4-5(6)7-2/h4H,2-3,5-6H2,1H3;3-4H,1-2H3.
What are the key properties of butyl prop-2-enoate;methyl but-2-enoate?
butyl prop-2-enoate;methyl but-2-enoate has a molecular weight of 228.29 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;methyl but-2-enoate is sourced from PubChem (CID 87743393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).