methyl 8-cyclopropyl-6,8-dioxooctanoate

C12H18O4 — CID 154682999

IUPACmethyl 8-cyclopropyl-6,8-dioxooctanoate
SMILESCOC(=O)CCCCC(=O)CC(=O)C1CC1
InChIInChI=1S/C12H18O4/c1-16-12(15)5-3-2-4-10(13)8-11(14)9-6-7-9/h9H,2-8H2,1H3
InChIKeyZLTMSGHHTLCWAV-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.66
Rot. Bonds8

About methyl 8-cyclopropyl-6,8-dioxooctanoate

methyl 8-cyclopropyl-6,8-dioxooctanoate (PubChem CID 154682999) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl 8-cyclopropyl-6,8-dioxooctanoate.

Molecular Properties

Compound Namemethyl 8-cyclopropyl-6,8-dioxooctanoate
PubChem CID154682999
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl 8-cyclopropyl-6,8-dioxooctanoate
SMILESCOC(=O)CCCCC(=O)CC(=O)C1CC1
InChIInChI=1S/C12H18O4/c1-16-12(15)5-3-2-4-10(13)8-11(14)9-6-7-9/h9H,2-8H2,1H3
InChIKeyZLTMSGHHTLCWAV-UHFFFAOYSA-N
XLogP1.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

dimethyl 9-oxooctadecanedioate
CID 544455
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl tricosanedioate
CID 12632762
dimethyl hexanedioate;stannane
CID 173290076
1-cyclopropyl-5-ethoxypentane-1,3-dione
CID 43139069
dimethyl hexanedioate;molecular hydrogen
CID 173272620
methyl 7-amino-6-oxoheptanoate
CID 86034752
methyl 6-oxoundecanoate
CID 12920411
methyl 4-cyclooctyl-4-oxobutanoate
CID 155214467
cyclohexanol;dimethyl hexanedioate
CID 19805859

Frequently Asked Questions

What is the IUPAC name of methyl 8-cyclopropyl-6,8-dioxooctanoate?
The IUPAC name of methyl 8-cyclopropyl-6,8-dioxooctanoate (CID 154682999) is methyl 8-cyclopropyl-6,8-dioxooctanoate.
What is the SMILES notation for methyl 8-cyclopropyl-6,8-dioxooctanoate?
The canonical SMILES for methyl 8-cyclopropyl-6,8-dioxooctanoate is COC(=O)CCCCC(=O)CC(=O)C1CC1.
What is the InChIKey of methyl 8-cyclopropyl-6,8-dioxooctanoate?
The InChIKey is ZLTMSGHHTLCWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-16-12(15)5-3-2-4-10(13)8-11(14)9-6-7-9/h9H,2-8H2,1H3.
What are the key properties of methyl 8-cyclopropyl-6,8-dioxooctanoate?
methyl 8-cyclopropyl-6,8-dioxooctanoate has a molecular weight of 226.27 g/mol, XLogP of 1.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-cyclopropyl-6,8-dioxooctanoate is sourced from PubChem (CID 154682999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).