propan-2-yl 5-oxohept-6-enoate

C10H16O3 — CID 59104835

IUPACpropan-2-yl 5-oxohept-6-enoate
SMILESC=CC(=O)CCCC(=O)OC(C)C
InChIInChI=1S/C10H16O3/c1-4-9(11)6-5-7-10(12)13-8(2)3/h4,8H,1,5-7H2,2-3H3
InChIKeyRZRZZYCJEJSGFH-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.86
Rot. Bonds6

About propan-2-yl 5-oxohept-6-enoate

propan-2-yl 5-oxohept-6-enoate (PubChem CID 59104835) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is propan-2-yl 5-oxohept-6-enoate.

Molecular Properties

Compound Namepropan-2-yl 5-oxohept-6-enoate
PubChem CID59104835
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namepropan-2-yl 5-oxohept-6-enoate
SMILESC=CC(=O)CCCC(=O)OC(C)C
InChIInChI=1S/C10H16O3/c1-4-9(11)6-5-7-10(12)13-8(2)3/h4,8H,1,5-7H2,2-3H3
InChIKeyRZRZZYCJEJSGFH-UHFFFAOYSA-N
XLogP1.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 5-oxohept-6-enoate
CID 15561975
Ethyl 5-oxohept-6-enoate
CID 16738487
methyl (E)-5-oxo-7-trimethylsilylhept-6-enoate
CID 134888459
Ethyl 5-oxooct-7-enoate
CID 101917576
Ethyl 6-oxooct-7-enoate
CID 3264110
ethyl (3R)-3-(methoxymethoxy)-5-oxohept-6-enoate
CID 9813368
ethyl (3R)-3-acetyloxy-5-oxohept-6-enoate
CID 9856005
Propan-2-yl hept-6-enoate
CID 17824991
1-Ethoxyethyl 5-oxohept-6-enoate
CID 20611903
7-Oxonon-8-en-3-yl acetate
CID 21501155
Ethyl 2-ethenyl-5-oxohept-6-enoate
CID 23465723
Propan-2-yl 7-oxonon-8-enoate
CID 58298917

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-oxohept-6-enoate?
The IUPAC name of propan-2-yl 5-oxohept-6-enoate (CID 59104835) is propan-2-yl 5-oxohept-6-enoate.
What is the SMILES notation for propan-2-yl 5-oxohept-6-enoate?
The canonical SMILES for propan-2-yl 5-oxohept-6-enoate is C=CC(=O)CCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 5-oxohept-6-enoate?
The InChIKey is RZRZZYCJEJSGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-4-9(11)6-5-7-10(12)13-8(2)3/h4,8H,1,5-7H2,2-3H3.
What are the key properties of propan-2-yl 5-oxohept-6-enoate?
propan-2-yl 5-oxohept-6-enoate has a molecular weight of 184.23 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-oxohept-6-enoate is sourced from PubChem (CID 59104835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).