methyl 8-(2-octylcyclopropyl)-8-oxooctanoate

C20H36O3 — CID 543365

IUPACmethyl 8-(2-octylcyclopropyl)-8-oxooctanoate
SMILESCCCCCCCCC1CC1C(=O)CCCCCCC(=O)OC
InChIInChI=1S/C20H36O3/c1-3-4-5-6-7-10-13-17-16-18(17)19(21)14-11-8-9-12-15-20(22)23-2/h17-18H,3-16H2,1-2H3
InChIKeyLQRRPRQGOVWSRK-UHFFFAOYSA-N
MW324.50 g/mol
LogP5.46
Rot. Bonds15

About methyl 8-(2-octylcyclopropyl)-8-oxooctanoate

methyl 8-(2-octylcyclopropyl)-8-oxooctanoate (PubChem CID 543365) has the molecular formula C20H36O3 and a molecular weight of 324.50 g/mol. Its IUPAC name is methyl 8-(2-octylcyclopropyl)-8-oxooctanoate.

Molecular Properties

Compound Namemethyl 8-(2-octylcyclopropyl)-8-oxooctanoate
PubChem CID543365
Molecular FormulaC20H36O3
Molecular Weight324.50 g/mol
Exact Mass324.27
IUPAC Namemethyl 8-(2-octylcyclopropyl)-8-oxooctanoate
SMILESCCCCCCCCC1CC1C(=O)CCCCCCC(=O)OC
InChIInChI=1S/C20H36O3/c1-3-4-5-6-7-10-13-17-16-18(17)19(21)14-11-8-9-12-15-20(22)23-2/h17-18H,3-16H2,1-2H3
InChIKeyLQRRPRQGOVWSRK-UHFFFAOYSA-N
XLogP5.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.50
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,2R)-2-tetradecylcyclopropyl]hexan-1-one
CID 101388120
methyl 5-(2-undecylcyclopropyl)pentanoate
CID 534438
methyl 11-(2-propylcyclopropyl)undecanoate
CID 11414874
trans-methyl (1R,2S)-2-hexylcyclopropane-1-carboxylate
CID 12509721
methyl 9-[(1R,2R)-2-butylcyclopentyl]nonanoate
CID 14389759
methyl 9-[(1S,2S)-2-butylcyclopentyl]nonanoate
CID 101259180
methyl heptanoate
CID 7826
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl octadecanoate;methyl octanoate
CID 157178883
methanol;methyl decanoate
CID 174459243
methyl heptanoate;dihydrochloride
CID 140971064

Frequently Asked Questions

What is the IUPAC name of methyl 8-(2-octylcyclopropyl)-8-oxooctanoate?
The IUPAC name of methyl 8-(2-octylcyclopropyl)-8-oxooctanoate (CID 543365) is methyl 8-(2-octylcyclopropyl)-8-oxooctanoate.
What is the SMILES notation for methyl 8-(2-octylcyclopropyl)-8-oxooctanoate?
The canonical SMILES for methyl 8-(2-octylcyclopropyl)-8-oxooctanoate is CCCCCCCCC1CC1C(=O)CCCCCCC(=O)OC.
What is the InChIKey of methyl 8-(2-octylcyclopropyl)-8-oxooctanoate?
The InChIKey is LQRRPRQGOVWSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O3/c1-3-4-5-6-7-10-13-17-16-18(17)19(21)14-11-8-9-12-15-20(22)23-2/h17-18H,3-16H2,1-2H3.
What are the key properties of methyl 8-(2-octylcyclopropyl)-8-oxooctanoate?
methyl 8-(2-octylcyclopropyl)-8-oxooctanoate has a molecular weight of 324.50 g/mol, XLogP of 5.46, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(2-octylcyclopropyl)-8-oxooctanoate is sourced from PubChem (CID 543365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).