methyl (2R)-2-acetyl-2-[(1R)-3-oxocycloheptyl]pent-4-ynoate

C15H20O4 — CID 11219273

IUPACmethyl (2R)-2-acetyl-2-[(1R)-3-oxocycloheptyl]pent-4-ynoate
SMILESC#CC[C@@](C(C)=O)(C(=O)OC)[C@@H]1CCCCC(=O)C1
InChIInChI=1S/C15H20O4/c1-4-9-15(11(2)16,14(18)19-3)12-7-5-6-8-13(17)10-12/h1,12H,5-10H2,2-3H3/t12-,15+/m1/s1
InChIKeyMOYFORGLBZPMJS-DOMZBBRYSA-N
MW264.32 g/mol
LogP1.91
Rot. Bonds4

About methyl (2R)-2-acetyl-2-[(1R)-3-oxocycloheptyl]pent-4-ynoate

methyl (2R)-2-acetyl-2-[(1R)-3-oxocycloheptyl]pent-4-ynoate (PubChem CID 11219273) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl (2R)-2-acetyl-2-[(1R)-3-oxocycloheptyl]pent-4-ynoate.

Molecular Properties

Compound Namemethyl (2R)-2-acetyl-2-[(1R)-3-oxocycloheptyl]pent-4-ynoate
PubChem CID11219273
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namemethyl (2R)-2-acetyl-2-[(1R)-3-oxocycloheptyl]pent-4-ynoate
SMILESC#CC[C@@](C(C)=O)(C(=O)OC)[C@@H]1CCCCC(=O)C1
InChIInChI=1S/C15H20O4/c1-4-9-15(11(2)16,14(18)19-3)12-7-5-6-8-13(17)10-12/h1,12H,5-10H2,2-3H3/t12-,15+/m1/s1
InChIKeyMOYFORGLBZPMJS-DOMZBBRYSA-N
XLogP1.91
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-buta-2,3-dienyl-2-(3-oxocyclohexyl)propanedioate
CID 135072219
methyl 2-methyl-2-[(1R)-3-oxocyclohexyl]propanoate
CID 11492116
diethyl 2-methyl-2-(3-oxocycloheptyl)propanedioate
CID 101236747
ethyl 2-methyl-3-oxo-2-(3-oxocyclohexyl)butanoate
CID 101417381
3-(1,1-difluoro-2-oxopropyl)cyclohexan-1-one
CID 135068101
methyl (2R)-2-amino-2-[(1S)-3-oxocyclopentyl]propanoate
CID 12993369
3-prop-2-ynylcycloheptan-1-one
CID 14713480
(3R)-3-(1-hydroxy-2-methylpropan-2-yl)cyclohexan-1-one
CID 102386469
methyl 5-oxocyclodecane-1-carboxylate
CID 14288663
tert-butyl-[(1R)-3-oxocyclohexyl]carbamic acid
CID 97170156
dimethyl 2-(3-oxocyclododecyl)propanedioate
CID 10591215
3-methylcycloheptan-1-one
CID 534955

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-acetyl-2-[(1R)-3-oxocycloheptyl]pent-4-ynoate?
The IUPAC name of methyl (2R)-2-acetyl-2-[(1R)-3-oxocycloheptyl]pent-4-ynoate (CID 11219273) is methyl (2R)-2-acetyl-2-[(1R)-3-oxocycloheptyl]pent-4-ynoate.
What is the SMILES notation for methyl (2R)-2-acetyl-2-[(1R)-3-oxocycloheptyl]pent-4-ynoate?
The canonical SMILES for methyl (2R)-2-acetyl-2-[(1R)-3-oxocycloheptyl]pent-4-ynoate is C#CC[C@@](C(C)=O)(C(=O)OC)[C@@H]1CCCCC(=O)C1.
What is the InChIKey of methyl (2R)-2-acetyl-2-[(1R)-3-oxocycloheptyl]pent-4-ynoate?
The InChIKey is MOYFORGLBZPMJS-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H20O4/c1-4-9-15(11(2)16,14(18)19-3)12-7-5-6-8-13(17)10-12/h1,12H,5-10H2,2-3H3/t12-,15+/m1/s1.
What are the key properties of methyl (2R)-2-acetyl-2-[(1R)-3-oxocycloheptyl]pent-4-ynoate?
methyl (2R)-2-acetyl-2-[(1R)-3-oxocycloheptyl]pent-4-ynoate has a molecular weight of 264.32 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-acetyl-2-[(1R)-3-oxocycloheptyl]pent-4-ynoate is sourced from PubChem (CID 11219273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).