butan-2-one;prop-2-enyl acetate

C9H16O3 — CID 118347758

IUPACbutan-2-one;prop-2-enyl acetate
SMILESC=CCOC(C)=O.CCC(C)=O
InChIInChI=1S/C5H8O2.C4H8O/c1-3-4-7-5(2)6;1-3-4(2)5/h3H,1,4H2,2H3;3H2,1-2H3
InChIKeyWETGTUWBZFVEEV-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.72
Rot. Bonds3

About butan-2-one;prop-2-enyl acetate

butan-2-one;prop-2-enyl acetate (PubChem CID 118347758) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is butan-2-one;prop-2-enyl acetate.

Molecular Properties

Compound Namebutan-2-one;prop-2-enyl acetate
PubChem CID118347758
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namebutan-2-one;prop-2-enyl acetate
SMILESC=CCOC(C)=O.CCC(C)=O
InChIInChI=1S/C5H8O2.C4H8O/c1-3-4-7-5(2)6;1-3-4(2)5/h3H,1,4H2,2H3;3H2,1-2H3
InChIKeyWETGTUWBZFVEEV-UHFFFAOYSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-one;prop-2-enyl propanoate
CID 174904905
1,1-dimethoxyethane;prop-2-enyl acetate
CID 87678916
bis(butan-2-one);ethyl acetate
CID 162133586
azane;prop-2-enyl propanoate
CID 87729437
4-hydroxybutyl acetate;prop-2-enyl acetate
CID 88766466
chloromethane;prop-2-enyl propanoate
CID 174815872
prop-2-enyl 2-methylidenebutanoate
CID 12684713
2-hydroxyethyl 2-methylprop-2-enoate;prop-2-enyl acetate
CID 175328029
prop-2-enyl 2-(acetyloxymethyl)prop-2-enoate
CID 87121209
prop-2-enyl (Z)-3-acetyloxybut-2-enoate
CID 20836239
(E)-1-bromo-2-methylhept-2-ene;prop-2-enyl acetate
CID 162444026
1,3-dichloropropan-2-yloxymethanol;prop-2-enyl acetate
CID 174772762

Frequently Asked Questions

What is the IUPAC name of butan-2-one;prop-2-enyl acetate?
The IUPAC name of butan-2-one;prop-2-enyl acetate (CID 118347758) is butan-2-one;prop-2-enyl acetate.
What is the SMILES notation for butan-2-one;prop-2-enyl acetate?
The canonical SMILES for butan-2-one;prop-2-enyl acetate is C=CCOC(C)=O.CCC(C)=O.
What is the InChIKey of butan-2-one;prop-2-enyl acetate?
The InChIKey is WETGTUWBZFVEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C4H8O/c1-3-4-7-5(2)6;1-3-4(2)5/h3H,1,4H2,2H3;3H2,1-2H3.
What are the key properties of butan-2-one;prop-2-enyl acetate?
butan-2-one;prop-2-enyl acetate has a molecular weight of 172.22 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;prop-2-enyl acetate is sourced from PubChem (CID 118347758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).