prop-2-enyl 2,2-dimethyl-3-oxononanoate

C14H24O3 — CID 13005781

IUPACprop-2-enyl 2,2-dimethyl-3-oxononanoate
SMILESC=CCOC(=O)C(C)(C)C(=O)CCCCCC
InChIInChI=1S/C14H24O3/c1-5-7-8-9-10-12(15)14(3,4)13(16)17-11-6-2/h6H,2,5,7-11H2,1,3-4H3
InChIKeyLJPATZPLUMMKCJ-UHFFFAOYSA-N
MW240.34 g/mol
LogP3.28
Rot. Bonds9

About prop-2-enyl 2,2-dimethyl-3-oxononanoate

prop-2-enyl 2,2-dimethyl-3-oxononanoate (PubChem CID 13005781) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is prop-2-enyl 2,2-dimethyl-3-oxononanoate.

Molecular Properties

Compound Nameprop-2-enyl 2,2-dimethyl-3-oxononanoate
PubChem CID13005781
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Nameprop-2-enyl 2,2-dimethyl-3-oxononanoate
SMILESC=CCOC(=O)C(C)(C)C(=O)CCCCCC
InChIInChI=1S/C14H24O3/c1-5-7-8-9-10-12(15)14(3,4)13(16)17-11-6-2/h6H,2,5,7-11H2,1,3-4H3
InChIKeyLJPATZPLUMMKCJ-UHFFFAOYSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.28
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,2-dimethyl-3-oxooctanoate
CID 175381300
prop-2-enyl pentadecanoate
CID 87531612
prop-2-enyl tridecanoate
CID 91752122
prop-2-enyl 2-oxooctadecanoate
CID 140945960
2,2-dimethyl-3-oxoundecanamide
CID 139713201
2-amino-2-methylpentadecan-3-one
CID 116560229
2-amino-2-methyloctadecan-3-one
CID 175961283
1-O-methyl 3-O-prop-2-enyl 2,2-dipentylpropanedioate
CID 175116511
sodium 2,2-dimethyl-3-oxotetradecanoate
CID 139662035
bis(dodecanamide);hex-1-ene
CID 159337008
1-O-decyl 4-O-prop-2-enyl (E)-but-2-enedioate
CID 91698054
1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2,2-dimethyl-3-oxononanoate?
The IUPAC name of prop-2-enyl 2,2-dimethyl-3-oxononanoate (CID 13005781) is prop-2-enyl 2,2-dimethyl-3-oxononanoate.
What is the SMILES notation for prop-2-enyl 2,2-dimethyl-3-oxononanoate?
The canonical SMILES for prop-2-enyl 2,2-dimethyl-3-oxononanoate is C=CCOC(=O)C(C)(C)C(=O)CCCCCC.
What is the InChIKey of prop-2-enyl 2,2-dimethyl-3-oxononanoate?
The InChIKey is LJPATZPLUMMKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-5-7-8-9-10-12(15)14(3,4)13(16)17-11-6-2/h6H,2,5,7-11H2,1,3-4H3.
What are the key properties of prop-2-enyl 2,2-dimethyl-3-oxononanoate?
prop-2-enyl 2,2-dimethyl-3-oxononanoate has a molecular weight of 240.34 g/mol, XLogP of 3.28, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2,2-dimethyl-3-oxononanoate is sourced from PubChem (CID 13005781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).