propan-2-yl 3-oxononanoate

C12H22O3 — CID 57126461

IUPACpropan-2-yl 3-oxononanoate
SMILESCCCCCCC(=O)CC(=O)OC(C)C
InChIInChI=1S/C12H22O3/c1-4-5-6-7-8-11(13)9-12(14)15-10(2)3/h10H,4-9H2,1-3H3
InChIKeyPOKXKXZLRFMTOK-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.87
Rot. Bonds8

About propan-2-yl 3-oxononanoate

propan-2-yl 3-oxononanoate (PubChem CID 57126461) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is propan-2-yl 3-oxononanoate.

Molecular Properties

Compound Namepropan-2-yl 3-oxononanoate
PubChem CID57126461
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Namepropan-2-yl 3-oxononanoate
SMILESCCCCCCC(=O)CC(=O)OC(C)C
InChIInChI=1S/C12H22O3/c1-4-5-6-7-8-11(13)9-12(14)15-10(2)3/h10H,4-9H2,1-3H3
InChIKeyPOKXKXZLRFMTOK-UHFFFAOYSA-N
XLogP2.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl undecanoate
CID 3016538
propan-2-yl dodecanoate;titanium(2+)
CID 18314327
methyl hexadecanoate;propan-2-yl hexadecanoate
CID 157210110
copper methyl 3-oxoicosanoate
CID 158027661
[3-oxodecanoyloxy-di(propan-2-yloxy)stannyl] 3-oxodecanoate
CID 140689629
dodecan-1-ol;propan-2-yl tetradecanoate
CID 88656625
hexadecanoic acid;propan-2-yl octadecanoate
CID 88712147
heptacosane-10,12-dione
CID 14235516
methyl 3,5-dioxohexadecanoate
CID 11403794
butyl 3-oxodecanoate
CID 101282177
bis(3-oxodecanoyloxy)alumanyl 3-oxodecanoate
CID 140689647
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-oxononanoate?
The IUPAC name of propan-2-yl 3-oxononanoate (CID 57126461) is propan-2-yl 3-oxononanoate.
What is the SMILES notation for propan-2-yl 3-oxononanoate?
The canonical SMILES for propan-2-yl 3-oxononanoate is CCCCCCC(=O)CC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 3-oxononanoate?
The InChIKey is POKXKXZLRFMTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-4-5-6-7-8-11(13)9-12(14)15-10(2)3/h10H,4-9H2,1-3H3.
What are the key properties of propan-2-yl 3-oxononanoate?
propan-2-yl 3-oxononanoate has a molecular weight of 214.30 g/mol, XLogP of 2.87, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-oxononanoate is sourced from PubChem (CID 57126461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).