ethyl (2R)-2-(2-cyclohexyl-2-oxoethyl)-3-methylidene-4-oxopentanoate

C16H24O4 — CID 177480120

IUPACethyl (2R)-2-(2-cyclohexyl-2-oxoethyl)-3-methylidene-4-oxopentanoate
SMILESC=C(C(C)=O)[C@@H](CC(=O)C1CCCCC1)C(=O)OCC
InChIInChI=1S/C16H24O4/c1-4-20-16(19)14(11(2)12(3)17)10-15(18)13-8-6-5-7-9-13/h13-14H,2,4-10H2,1,3H3/t14-/m1/s1
InChIKeyCYLVNLJRILKQRI-CQSZACIVSA-N
MW280.36 g/mol
LogP2.85
Rot. Bonds7

About ethyl (2R)-2-(2-cyclohexyl-2-oxoethyl)-3-methylidene-4-oxopentanoate

ethyl (2R)-2-(2-cyclohexyl-2-oxoethyl)-3-methylidene-4-oxopentanoate (PubChem CID 177480120) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is ethyl (2R)-2-(2-cyclohexyl-2-oxoethyl)-3-methylidene-4-oxopentanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(2-cyclohexyl-2-oxoethyl)-3-methylidene-4-oxopentanoate
PubChem CID177480120
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Nameethyl (2R)-2-(2-cyclohexyl-2-oxoethyl)-3-methylidene-4-oxopentanoate
SMILESC=C(C(C)=O)[C@@H](CC(=O)C1CCCCC1)C(=O)OCC
InChIInChI=1S/C16H24O4/c1-4-20-16(19)14(11(2)12(3)17)10-15(18)13-8-6-5-7-9-13/h13-14H,2,4-10H2,1,3H3/t14-/m1/s1
InChIKeyCYLVNLJRILKQRI-CQSZACIVSA-N
XLogP2.85
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(cyclooctanecarbonyl)pentanoate
CID 83043739
ethyl 2-(2-cyclopropyl-2-oxoethyl)-3-oxohexanoate
CID 165473844
3-amino-1-cyclohexylhexan-1-one
CID 116607761
3-amino-1-cyclopentylhexan-1-one
CID 116607728
1-cyclohexyl-3-methylbutan-1-one
CID 4144247
(5-cyclopentyl-3-methyl-5-oxopentan-2-yl) 2-methylprop-2-enoate
CID 144560165
methyl 2-acetyl-4-cyclobutyl-4-oxobutanoate
CID 165483450
3-(aminomethyl)-1-cyclohexylpentan-1-one
CID 116596160
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
ethyl 8-cyclohexyl-8-oxooctanoate
CID 24727431
1-cycloheptylbutan-1-one
CID 54353743
diethyl 2-cyclohexyl-3-cyclopentylbutanedioate
CID 22241844

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(2-cyclohexyl-2-oxoethyl)-3-methylidene-4-oxopentanoate?
The IUPAC name of ethyl (2R)-2-(2-cyclohexyl-2-oxoethyl)-3-methylidene-4-oxopentanoate (CID 177480120) is ethyl (2R)-2-(2-cyclohexyl-2-oxoethyl)-3-methylidene-4-oxopentanoate.
What is the SMILES notation for ethyl (2R)-2-(2-cyclohexyl-2-oxoethyl)-3-methylidene-4-oxopentanoate?
The canonical SMILES for ethyl (2R)-2-(2-cyclohexyl-2-oxoethyl)-3-methylidene-4-oxopentanoate is C=C(C(C)=O)[C@@H](CC(=O)C1CCCCC1)C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-(2-cyclohexyl-2-oxoethyl)-3-methylidene-4-oxopentanoate?
The InChIKey is CYLVNLJRILKQRI-CQSZACIVSA-N. The full InChI is InChI=1S/C16H24O4/c1-4-20-16(19)14(11(2)12(3)17)10-15(18)13-8-6-5-7-9-13/h13-14H,2,4-10H2,1,3H3/t14-/m1/s1.
What are the key properties of ethyl (2R)-2-(2-cyclohexyl-2-oxoethyl)-3-methylidene-4-oxopentanoate?
ethyl (2R)-2-(2-cyclohexyl-2-oxoethyl)-3-methylidene-4-oxopentanoate has a molecular weight of 280.36 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(2-cyclohexyl-2-oxoethyl)-3-methylidene-4-oxopentanoate is sourced from PubChem (CID 177480120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).