propan-2-yl 7-oxonon-8-enoate

C12H20O3 — CID 58298917

IUPACpropan-2-yl 7-oxonon-8-enoate
SMILESC=CC(=O)CCCCCC(=O)OC(C)C
InChIInChI=1S/C12H20O3/c1-4-11(13)8-6-5-7-9-12(14)15-10(2)3/h4,10H,1,5-9H2,2-3H3
InChIKeyABDMEFRSSKEMIY-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.64
Rot. Bonds8

About propan-2-yl 7-oxonon-8-enoate

propan-2-yl 7-oxonon-8-enoate (PubChem CID 58298917) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is propan-2-yl 7-oxonon-8-enoate.

Molecular Properties

Compound Namepropan-2-yl 7-oxonon-8-enoate
PubChem CID58298917
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namepropan-2-yl 7-oxonon-8-enoate
SMILESC=CC(=O)CCCCCC(=O)OC(C)C
InChIInChI=1S/C12H20O3/c1-4-11(13)8-6-5-7-9-12(14)15-10(2)3/h4,10H,1,5-9H2,2-3H3
InChIKeyABDMEFRSSKEMIY-UHFFFAOYSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Ethyl 10-undecenoate
CID 12729
Butyl 10-undecenoate
CID 61027
Ethyl 9-decenoate
CID 522255
Isopropyl undecylenate
CID 79578
Ethyl 7-octenoate
CID 544127
2(3H)-Furanone, 5-(6-hepten-1-yl)dihydro-
CID 86055585
Butyl dec-9-enoate
CID 17825102
Propyl undec-10-enoate
CID 548339
Patulolide A
CID 6438683
Patulolide B
CID 6444101
(E)-ethyl 8-oxohexadec-9-enoate
CID 10266599
(E)-ethyl 8-oxooctadec-9-enoate
CID 11088644

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-oxonon-8-enoate?
The IUPAC name of propan-2-yl 7-oxonon-8-enoate (CID 58298917) is propan-2-yl 7-oxonon-8-enoate.
What is the SMILES notation for propan-2-yl 7-oxonon-8-enoate?
The canonical SMILES for propan-2-yl 7-oxonon-8-enoate is C=CC(=O)CCCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 7-oxonon-8-enoate?
The InChIKey is ABDMEFRSSKEMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-11(13)8-6-5-7-9-12(14)15-10(2)3/h4,10H,1,5-9H2,2-3H3.
What are the key properties of propan-2-yl 7-oxonon-8-enoate?
propan-2-yl 7-oxonon-8-enoate has a molecular weight of 212.29 g/mol, XLogP of 2.64, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-oxonon-8-enoate is sourced from PubChem (CID 58298917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).