3,3,6,8,9,9,10-heptamethylundecan-4-one

C18H36O — CID 91173676

IUPAC3,3,6,8,9,9,10-heptamethylundecan-4-one
SMILESCCC(C)(C)C(=O)CC(C)CC(C)C(C)(C)C(C)C
InChIInChI=1S/C18H36O/c1-10-17(6,7)16(19)12-14(4)11-15(5)18(8,9)13(2)3/h13-15H,10-12H2,1-9H3
InChIKeyXUFTXPNAWUXBNL-UHFFFAOYSA-N
MW268.48 g/mol
LogP5.73
Rot. Bonds8

About 3,3,6,8,9,9,10-heptamethylundecan-4-one

3,3,6,8,9,9,10-heptamethylundecan-4-one (PubChem CID 91173676) has the molecular formula C18H36O and a molecular weight of 268.48 g/mol. Its IUPAC name is 3,3,6,8,9,9,10-heptamethylundecan-4-one.

Molecular Properties

Compound Name3,3,6,8,9,9,10-heptamethylundecan-4-one
PubChem CID91173676
Molecular FormulaC18H36O
Molecular Weight268.48 g/mol
Exact Mass268.28
IUPAC Name3,3,6,8,9,9,10-heptamethylundecan-4-one
SMILESCCC(C)(C)C(=O)CC(C)CC(C)C(C)(C)C(C)C
InChIInChI=1S/C18H36O/c1-10-17(6,7)16(19)12-14(4)11-15(5)18(8,9)13(2)3/h13-15H,10-12H2,1-9H3
InChIKeyXUFTXPNAWUXBNL-UHFFFAOYSA-N
XLogP5.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.48
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,6,6-trimethyloctane-3,5-dione
CID 87814005
9,9,9-trifluoro-8-hydroxy-3,3,8-trimethyl-6-(2-methylpropyl)nonan-4-one
CID 121308750
3-hydroxy-3,6-dimethyloctan-4-one
CID 103446752
2-fluoro-2,5-dimethylheptan-3-one
CID 130562222
3-amino-3,6-dimethylnonan-4-one
CID 116590350
3,3,5,5-tetramethylheptan-4-one
CID 18520351
(2S)-6,6-dimethyl-2-(2-methylpropyl)-5-oxooctanamide
CID 159888064
2,2-dimethyl-N-(3-methylbutan-2-yl)butanamide
CID 123229484
3-methylpentan-3-yl 2,2-dimethylbutanoate
CID 22895611
N-(1-hydroxypropan-2-yl)-N,2,2-trimethylbutanamide
CID 104553489
3-ethyl-3-hydroxy-6-methylnonan-4-one
CID 103447100
N-(1-hydroxypropan-2-yl)-2,2-dimethylbutanamide
CID 62677681

Frequently Asked Questions

What is the IUPAC name of 3,3,6,8,9,9,10-heptamethylundecan-4-one?
The IUPAC name of 3,3,6,8,9,9,10-heptamethylundecan-4-one (CID 91173676) is 3,3,6,8,9,9,10-heptamethylundecan-4-one.
What is the SMILES notation for 3,3,6,8,9,9,10-heptamethylundecan-4-one?
The canonical SMILES for 3,3,6,8,9,9,10-heptamethylundecan-4-one is CCC(C)(C)C(=O)CC(C)CC(C)C(C)(C)C(C)C.
What is the InChIKey of 3,3,6,8,9,9,10-heptamethylundecan-4-one?
The InChIKey is XUFTXPNAWUXBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O/c1-10-17(6,7)16(19)12-14(4)11-15(5)18(8,9)13(2)3/h13-15H,10-12H2,1-9H3.
What are the key properties of 3,3,6,8,9,9,10-heptamethylundecan-4-one?
3,3,6,8,9,9,10-heptamethylundecan-4-one has a molecular weight of 268.48 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6,8,9,9,10-heptamethylundecan-4-one is sourced from PubChem (CID 91173676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).