propan-2-one;prop-2-enyl propanoate

C9H16O3 — CID 174904905

IUPACpropan-2-one;prop-2-enyl propanoate
SMILESC=CCOC(=O)CC.CC(C)=O
InChIInChI=1S/C6H10O2.C3H6O/c1-3-5-8-6(7)4-2;1-3(2)4/h3H,1,4-5H2,2H3;1-2H3
InChIKeySMZPOJGKCSPMRM-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.72
Rot. Bonds3

About propan-2-one;prop-2-enyl propanoate

propan-2-one;prop-2-enyl propanoate (PubChem CID 174904905) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is propan-2-one;prop-2-enyl propanoate.

Molecular Properties

Compound Namepropan-2-one;prop-2-enyl propanoate
PubChem CID174904905
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namepropan-2-one;prop-2-enyl propanoate
SMILESC=CCOC(=O)CC.CC(C)=O
InChIInChI=1S/C6H10O2.C3H6O/c1-3-5-8-6(7)4-2;1-3(2)4/h3H,1,4-5H2,2H3;1-2H3
InChIKeySMZPOJGKCSPMRM-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

azane;prop-2-enyl propanoate
CID 87729437
chloromethane;prop-2-enyl propanoate
CID 174815872
butan-2-one;prop-2-enyl acetate
CID 118347758
penta-2,4-dienyl propanoate
CID 54073728
4-O-(4-oxo-4-prop-2-enoxybutanoyl) 1-O-prop-2-enyl butanedioate
CID 11822629
prop-2-enyl 4-hydroxy-3-methylbut-3-enoate
CID 173153016
prop-2-enyl 2-methylidenebutanoate
CID 12684713
prop-2-enyl 3-ethyliminobutanoate
CID 139895353
azane;prop-2-enyl but-3-enoate
CID 88514758
magnesium;bis(prop-2-enyl) propanedioate;hydride
CID 173327866
[(2E,4E)-4-methylhexa-2,4-dienyl] propanoate
CID 15624868
prop-2-enyl pentadecanoate
CID 87531612

Frequently Asked Questions

What is the IUPAC name of propan-2-one;prop-2-enyl propanoate?
The IUPAC name of propan-2-one;prop-2-enyl propanoate (CID 174904905) is propan-2-one;prop-2-enyl propanoate.
What is the SMILES notation for propan-2-one;prop-2-enyl propanoate?
The canonical SMILES for propan-2-one;prop-2-enyl propanoate is C=CCOC(=O)CC.CC(C)=O.
What is the InChIKey of propan-2-one;prop-2-enyl propanoate?
The InChIKey is SMZPOJGKCSPMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.C3H6O/c1-3-5-8-6(7)4-2;1-3(2)4/h3H,1,4-5H2,2H3;1-2H3.
What are the key properties of propan-2-one;prop-2-enyl propanoate?
propan-2-one;prop-2-enyl propanoate 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 propan-2-one;prop-2-enyl propanoate is sourced from PubChem (CID 174904905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).