(2-methylidene-5-oxocyclopentyl) 7,7-dimethyl-5-oxooctanoate

C16H24O4 — CID 89045390

IUPAC(2-methylidene-5-oxocyclopentyl) 7,7-dimethyl-5-oxooctanoate
SMILESC=C1CCC(=O)C1OC(=O)CCCC(=O)CC(C)(C)C
InChIInChI=1S/C16H24O4/c1-11-8-9-13(18)15(11)20-14(19)7-5-6-12(17)10-16(2,3)4/h15H,1,5-10H2,2-4H3
InChIKeyGERHVXJOVMUTOZ-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.99
Rot. Bonds6

About (2-methylidene-5-oxocyclopentyl) 7,7-dimethyl-5-oxooctanoate

(2-methylidene-5-oxocyclopentyl) 7,7-dimethyl-5-oxooctanoate (PubChem CID 89045390) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is (2-methylidene-5-oxocyclopentyl) 7,7-dimethyl-5-oxooctanoate.

Molecular Properties

Compound Name(2-methylidene-5-oxocyclopentyl) 7,7-dimethyl-5-oxooctanoate
PubChem CID89045390
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name(2-methylidene-5-oxocyclopentyl) 7,7-dimethyl-5-oxooctanoate
SMILESC=C1CCC(=O)C1OC(=O)CCCC(=O)CC(C)(C)C
InChIInChI=1S/C16H24O4/c1-11-8-9-13(18)15(11)20-14(19)7-5-6-12(17)10-16(2,3)4/h15H,1,5-10H2,2-4H3
InChIKeyGERHVXJOVMUTOZ-UHFFFAOYSA-N
XLogP2.99
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-O-tert-butyl 1-O-(2,5-dioxocyclopentyl) hexanedioate
CID 59519855
(2-methylidene-5-oxocyclopentyl) 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 90087076
(2,5-dioxocyclopentyl) 6-(2,5-dioxopyrrolidin-1-yl)hexanoate
CID 171475250
2,2,14,14-tetramethylpentadecane-4,12-dione
CID 158540576
4-O-(2,5-dioxocyclopentyl) 1-O-[2,3,4-tris[[4-(2,5-dioxocyclopentyl)oxy-4-oxobutanoyl]oxy]butyl] butanedioate
CID 89148627
(2,5-dioxocyclopentyl) 3-(2-hydroxy-2-methylpropoxy)-3-methylbutanoate
CID 165430026
(2,5-dioxocyclopentyl) 4-[2-[2-[2-(2-methoxyethoxy)ethoxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]ethoxy]butanoate
CID 158409674
1-O-(2,5-dioxocyclopentyl) 11-O-(2,5-dioxopyrrolidin-1-yl) 6,6-bis[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]undecanedioate
CID 118684708
methyl 6,6-dimethyl-4-oxoheptanoate
CID 13350540
5-O-(2,5-dioxocyclopentyl) 1-O-[2-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoyl]oxyethoxy]ethyl] pentanedioate
CID 161141248
(2,5-dioxocyclopentyl) 4-(4,4-dihydroxy-2,2-dimethylbutoxy)-3,3-dimethylbutanoate
CID 155133411
(2,5-dioxopyrrolidin-1-yl) 8,8-dimethyl-5-oxononanoate
CID 147058530

Frequently Asked Questions

What is the IUPAC name of (2-methylidene-5-oxocyclopentyl) 7,7-dimethyl-5-oxooctanoate?
The IUPAC name of (2-methylidene-5-oxocyclopentyl) 7,7-dimethyl-5-oxooctanoate (CID 89045390) is (2-methylidene-5-oxocyclopentyl) 7,7-dimethyl-5-oxooctanoate.
What is the SMILES notation for (2-methylidene-5-oxocyclopentyl) 7,7-dimethyl-5-oxooctanoate?
The canonical SMILES for (2-methylidene-5-oxocyclopentyl) 7,7-dimethyl-5-oxooctanoate is C=C1CCC(=O)C1OC(=O)CCCC(=O)CC(C)(C)C.
What is the InChIKey of (2-methylidene-5-oxocyclopentyl) 7,7-dimethyl-5-oxooctanoate?
The InChIKey is GERHVXJOVMUTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-11-8-9-13(18)15(11)20-14(19)7-5-6-12(17)10-16(2,3)4/h15H,1,5-10H2,2-4H3.
What are the key properties of (2-methylidene-5-oxocyclopentyl) 7,7-dimethyl-5-oxooctanoate?
(2-methylidene-5-oxocyclopentyl) 7,7-dimethyl-5-oxooctanoate has a molecular weight of 280.36 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylidene-5-oxocyclopentyl) 7,7-dimethyl-5-oxooctanoate is sourced from PubChem (CID 89045390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).