propan-2-yl 4-oxo-7-prop-2-enoyloxyheptanoate

C13H20O5 — CID 58298925

IUPACpropan-2-yl 4-oxo-7-prop-2-enoyloxyheptanoate
SMILESC=CC(=O)OCCCC(=O)CCC(=O)OC(C)C
InChIInChI=1S/C13H20O5/c1-4-12(15)17-9-5-6-11(14)7-8-13(16)18-10(2)3/h4,10H,1,5-9H2,2-3H3
InChIKeyUADVIFCAFKKKAB-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.80
Rot. Bonds9

About propan-2-yl 4-oxo-7-prop-2-enoyloxyheptanoate

propan-2-yl 4-oxo-7-prop-2-enoyloxyheptanoate (PubChem CID 58298925) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is propan-2-yl 4-oxo-7-prop-2-enoyloxyheptanoate.

Molecular Properties

Compound Namepropan-2-yl 4-oxo-7-prop-2-enoyloxyheptanoate
PubChem CID58298925
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namepropan-2-yl 4-oxo-7-prop-2-enoyloxyheptanoate
SMILESC=CC(=O)OCCCC(=O)CCC(=O)OC(C)C
InChIInChI=1S/C13H20O5/c1-4-12(15)17-9-5-6-11(14)7-8-13(16)18-10(2)3/h4,10H,1,5-9H2,2-3H3
InChIKeyUADVIFCAFKKKAB-UHFFFAOYSA-N
XLogP1.80
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

propan-2-yl 4-oxo-4-(4-prop-2-enoyloxybutylamino)butanoate
CID 59532817
propan-2-yl prop-2-enoate;propyl prop-2-enoate
CID 19001097
2-(4-prop-2-enoyloxybutanoyloxy)ethyl 2-methylbutanoate
CID 58203094
4-[1-(4-prop-2-enoyloxybutoxy)ethoxy]butyl prop-2-enoate
CID 164930004
azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
1-(3-prop-2-enoyloxypropanoyloxy)propyl 3-prop-2-enoyloxypropanoate
CID 141139958
tert-butyl 4-prop-2-enoyloxybutanoate
CID 150138200
1-O-[4-(2-methylprop-2-enoyloxy)butyl] 4-O-propan-2-yl butanedioate
CID 59532922
3-prop-2-enoyloxybutyl prop-2-enoate;5-prop-2-enoyloxypentyl prop-2-enoate
CID 162239045
3-[2-(3-prop-2-enoyloxypropanoyloxy)propanoyloxy]propanoic acid
CID 170162415

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-oxo-7-prop-2-enoyloxyheptanoate?
The IUPAC name of propan-2-yl 4-oxo-7-prop-2-enoyloxyheptanoate (CID 58298925) is propan-2-yl 4-oxo-7-prop-2-enoyloxyheptanoate.
What is the SMILES notation for propan-2-yl 4-oxo-7-prop-2-enoyloxyheptanoate?
The canonical SMILES for propan-2-yl 4-oxo-7-prop-2-enoyloxyheptanoate is C=CC(=O)OCCCC(=O)CCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-oxo-7-prop-2-enoyloxyheptanoate?
The InChIKey is UADVIFCAFKKKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-4-12(15)17-9-5-6-11(14)7-8-13(16)18-10(2)3/h4,10H,1,5-9H2,2-3H3.
What are the key properties of propan-2-yl 4-oxo-7-prop-2-enoyloxyheptanoate?
propan-2-yl 4-oxo-7-prop-2-enoyloxyheptanoate has a molecular weight of 256.30 g/mol, XLogP of 1.80, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-oxo-7-prop-2-enoyloxyheptanoate is sourced from PubChem (CID 58298925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).