9,11-diethyl-5,5-dimethyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecan-3-one

C18H28O2 — CID 21351580

IUPAC9,11-diethyl-5,5-dimethyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecan-3-one
SMILESCCC1CC(CC)C2C3CC(C4C(=O)OC(C)(C)C34)C12
InChIInChI=1S/C18H28O2/c1-5-9-7-10(6-2)14-12-8-11(13(9)14)15-16(12)18(3,4)20-17(15)19/h9-16H,5-8H2,1-4H3
InChIKeyLKNLQZWOEIXWQW-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.89
Rot. Bonds2

About 9,11-diethyl-5,5-dimethyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecan-3-one

9,11-diethyl-5,5-dimethyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecan-3-one (PubChem CID 21351580) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 9,11-diethyl-5,5-dimethyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecan-3-one.

Molecular Properties

Compound Name9,11-diethyl-5,5-dimethyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecan-3-one
PubChem CID21351580
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name9,11-diethyl-5,5-dimethyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecan-3-one
SMILESCCC1CC(CC)C2C3CC(C4C(=O)OC(C)(C)C34)C12
InChIInChI=1S/C18H28O2/c1-5-9-7-10(6-2)14-12-8-11(13(9)14)15-16(12)18(3,4)20-17(15)19/h9-16H,5-8H2,1-4H3
InChIKeyLKNLQZWOEIXWQW-UHFFFAOYSA-N
XLogP3.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9,11-diethyl-5,5-dimethyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecan-3-one with MolForge

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Related Compounds

4,7-Methano-1H-indene-5-carboxylic acid, octahydro-, ethyl ester
CID 109171
Tert-butyl 4-fluorotetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 21053480
(1S,2S,5S,6R,7R)-5-ethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 101370439
(1S,2S,5R,6R,7R)-5-ethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 101370440
Decahydro-4-methylspiro(furan-2(5H),5'-(4,7)methano(5H)indene)-5-one
CID 44149475
Tert-butyl 4-fluoro-5-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 58699736
(1S,2R,5S,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,9.05,9.012,16]octadecan-6-one
CID 10501187
(1S,2S,5R,6R)-8-oxatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione
CID 13426374
8-Methyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11983552
11-Oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione
CID 12651760
Spiro[4-oxatricyclo[5.2.1.02,6]decane-5,1'-cyclopentane]-3-one
CID 12786890
8-Oxatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione
CID 13426373

Frequently Asked Questions

What is the IUPAC name of 9,11-diethyl-5,5-dimethyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecan-3-one?
The IUPAC name of 9,11-diethyl-5,5-dimethyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecan-3-one (CID 21351580) is 9,11-diethyl-5,5-dimethyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecan-3-one.
What is the SMILES notation for 9,11-diethyl-5,5-dimethyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecan-3-one?
The canonical SMILES for 9,11-diethyl-5,5-dimethyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecan-3-one is CCC1CC(CC)C2C3CC(C4C(=O)OC(C)(C)C34)C12.
What is the InChIKey of 9,11-diethyl-5,5-dimethyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecan-3-one?
The InChIKey is LKNLQZWOEIXWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-5-9-7-10(6-2)14-12-8-11(13(9)14)15-16(12)18(3,4)20-17(15)19/h9-16H,5-8H2,1-4H3.
What are the key properties of 9,11-diethyl-5,5-dimethyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecan-3-one?
9,11-diethyl-5,5-dimethyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecan-3-one has a molecular weight of 276.42 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,11-diethyl-5,5-dimethyl-4-oxatetracyclo[5.5.1.02,6.08,12]tridecan-3-one is sourced from PubChem (CID 21351580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).