butan-2-yl acetate;prop-2-enoic acid

C9H16O4 — CID 167635036

IUPACbutan-2-yl acetate;prop-2-enoic acid
SMILESC=CC(=O)O.CCC(C)OC(C)=O
InChIInChI=1S/C6H12O2.C3H4O2/c1-4-5(2)8-6(3)7;1-2-3(4)5/h5H,4H2,1-3H3;2H,1H2,(H,4,5)
InChIKeyOIUOEYLERATFDQ-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.61
Rot. Bonds3

About butan-2-yl acetate;prop-2-enoic acid

butan-2-yl acetate;prop-2-enoic acid (PubChem CID 167635036) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is butan-2-yl acetate;prop-2-enoic acid.

Molecular Properties

Compound Namebutan-2-yl acetate;prop-2-enoic acid
PubChem CID167635036
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Namebutan-2-yl acetate;prop-2-enoic acid
SMILESC=CC(=O)O.CCC(C)OC(C)=O
InChIInChI=1S/C6H12O2.C3H4O2/c1-4-5(2)8-6(3)7;1-2-3(4)5/h5H,4H2,1-3H3;2H,1H2,(H,4,5)
InChIKeyOIUOEYLERATFDQ-UHFFFAOYSA-N
XLogP1.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butan-2-yl acetate;2-methylpropan-1-ol
CID 158287045
butan-2-ol;butan-2-yl acetate;(E)-but-2-ene
CID 167575507
CID 172734708
CID 172734708
sodium;butan-2-ol;butan-2-yl acetate;methane;hydroxide
CID 169429700
[(2R)-pent-4-en-2-yl] acetate
CID 11040717
ethyl acetate;prop-2-enoic acid
CID 87362107
butan-2-yl prop-2-enoate;3-methyl-2-methylidenepentanoic acid
CID 162259822
2-butan-2-yloxyprop-2-enoic acid
CID 87059295
[(3R)-pent-1-en-3-yl] acetate
CID 92859949
2-O-butan-2-yl 1-O-ethenyl oxalate
CID 152731747
[(2R)-butan-2-yl] [(2S)-butan-2-yl] carbonate
CID 173085312
ethanol;prop-2-enoic acid
CID 159350313

Frequently Asked Questions

What is the IUPAC name of butan-2-yl acetate;prop-2-enoic acid?
The IUPAC name of butan-2-yl acetate;prop-2-enoic acid (CID 167635036) is butan-2-yl acetate;prop-2-enoic acid.
What is the SMILES notation for butan-2-yl acetate;prop-2-enoic acid?
The canonical SMILES for butan-2-yl acetate;prop-2-enoic acid is C=CC(=O)O.CCC(C)OC(C)=O.
What is the InChIKey of butan-2-yl acetate;prop-2-enoic acid?
The InChIKey is OIUOEYLERATFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C3H4O2/c1-4-5(2)8-6(3)7;1-2-3(4)5/h5H,4H2,1-3H3;2H,1H2,(H,4,5).
What are the key properties of butan-2-yl acetate;prop-2-enoic acid?
butan-2-yl acetate;prop-2-enoic acid has a molecular weight of 188.22 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl acetate;prop-2-enoic acid is sourced from PubChem (CID 167635036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).