ethyl (2R)-2-benzyl-3-oxononanoate

C18H26O3 — CID 102294335

IUPACethyl (2R)-2-benzyl-3-oxononanoate
SMILESCCCCCCC(=O)[C@@H](Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C18H26O3/c1-3-5-6-10-13-17(19)16(18(20)21-4-2)14-15-11-8-7-9-12-15/h7-9,11-12,16H,3-6,10,13-14H2,1-2H3/t16-/m1/s1
InChIKeyWMFVSWFLLAMBID-MRXNPFEDSA-N
MW290.40 g/mol
LogP3.95
Rot. Bonds10

About ethyl (2R)-2-benzyl-3-oxononanoate

ethyl (2R)-2-benzyl-3-oxononanoate (PubChem CID 102294335) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is ethyl (2R)-2-benzyl-3-oxononanoate.

Molecular Properties

Compound Nameethyl (2R)-2-benzyl-3-oxononanoate
PubChem CID102294335
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Nameethyl (2R)-2-benzyl-3-oxononanoate
SMILESCCCCCCC(=O)[C@@H](Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C18H26O3/c1-3-5-6-10-13-17(19)16(18(20)21-4-2)14-15-11-8-7-9-12-15/h7-9,11-12,16H,3-6,10,13-14H2,1-2H3/t16-/m1/s1
InChIKeyWMFVSWFLLAMBID-MRXNPFEDSA-N
XLogP3.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.95
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

ethyl (2R)-2-benzyl-3-oxopentanoate
CID 102294334
1-O-ethyl 6-O-methyl (2R)-2-benzyl-3-oxohexanedioate
CID 102294330
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
methyl 5-benzyl-4,6-dioxoundecanoate
CID 20540779
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
2-amino-1-phenyldecan-3-one;hydrochloride
CID 3073894
ethyl (2R)-2-benzyl-3-(dipentylamino)-3-oxopropanoate
CID 7438124
methyl 2-benzyl-3-oxohexanoate
CID 10847297
1-O-tert-butyl 7-O-ethyl (2S)-2-benzyl-3-oxoheptanedioate
CID 101443592
methyl 3-oxo-2-(2-phenylethyl)octanoate
CID 18370999
methyl 2-[4-(2-ethoxycarbonyl-3-oxoheptyl)phenyl]benzoate
CID 10408444
(3S)-3-methyl-1-phenylpentadecan-4-one
CID 158218990

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-benzyl-3-oxononanoate?
The IUPAC name of ethyl (2R)-2-benzyl-3-oxononanoate (CID 102294335) is ethyl (2R)-2-benzyl-3-oxononanoate.
What is the SMILES notation for ethyl (2R)-2-benzyl-3-oxononanoate?
The canonical SMILES for ethyl (2R)-2-benzyl-3-oxononanoate is CCCCCCC(=O)[C@@H](Cc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-benzyl-3-oxononanoate?
The InChIKey is WMFVSWFLLAMBID-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H26O3/c1-3-5-6-10-13-17(19)16(18(20)21-4-2)14-15-11-8-7-9-12-15/h7-9,11-12,16H,3-6,10,13-14H2,1-2H3/t16-/m1/s1.
What are the key properties of ethyl (2R)-2-benzyl-3-oxononanoate?
ethyl (2R)-2-benzyl-3-oxononanoate has a molecular weight of 290.40 g/mol, XLogP of 3.95, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-benzyl-3-oxononanoate is sourced from PubChem (CID 102294335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).