5-tert-butyl-3-(2,2-dimethylpropyl)-3-methyloxonan-2-one

C18H34O2 — CID 167604700

IUPAC5-tert-butyl-3-(2,2-dimethylpropyl)-3-methyloxonan-2-one
SMILESCC(C)(C)CC1(C)CC(C(C)(C)C)CCCCOC1=O
InChIInChI=1S/C18H34O2/c1-16(2,3)13-18(7)12-14(17(4,5)6)10-8-9-11-20-15(18)19/h14H,8-13H2,1-7H3
InChIKeyMQCLOBAPJCGLKF-UHFFFAOYSA-N
MW282.47 g/mol
LogP5.21
Rot. Bonds1

About 5-tert-butyl-3-(2,2-dimethylpropyl)-3-methyloxonan-2-one

5-tert-butyl-3-(2,2-dimethylpropyl)-3-methyloxonan-2-one (PubChem CID 167604700) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is 5-tert-butyl-3-(2,2-dimethylpropyl)-3-methyloxonan-2-one.

Molecular Properties

Compound Name5-tert-butyl-3-(2,2-dimethylpropyl)-3-methyloxonan-2-one
PubChem CID167604700
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Name5-tert-butyl-3-(2,2-dimethylpropyl)-3-methyloxonan-2-one
SMILESCC(C)(C)CC1(C)CC(C(C)(C)C)CCCCOC1=O
InChIInChI=1S/C18H34O2/c1-16(2,3)13-18(7)12-14(17(4,5)6)10-8-9-11-20-15(18)19/h14H,8-13H2,1-7H3
InChIKeyMQCLOBAPJCGLKF-UHFFFAOYSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-tert-butyl-3-(2,2-dimethylpropyl)-3-methyloxonan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-3-prop-2-enyloxepan-2-one
CID 174899339
3,3-dimethyl-oxacyclopentadecan-2-one
CID 71147227
(3R)-3-methyl-3-[10-[(3R)-3-methyl-2-oxooxolan-3-yl]decyl]oxolan-2-one
CID 129405766
3-(2,2-dimethylpropyl)-1,3-dimethyl-3a,4,5,6,7,7a-hexahydroindol-2-one
CID 134859807
tert-butylcyclopentadecane
CID 164774831
tert-butylcyclopentane;tert-butylcyclopropane
CID 160905619
(7R)-7-tert-butyl-1,4-dioxaspiro[4.5]decane
CID 93482217
(3S)-3-ethyl-3-methyloxetan-2-one
CID 102402061
3-(aminomethyl)-3-methyloxolan-2-one
CID 90431319
3-tert-butyl-1-methylcyclohexan-1-ol
CID 58395164
4-tert-butylcyclohexan-1-one
CID 7392
3,3,4,4-tetramethyl-oxacyclopentadecan-2-one
CID 150459671

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(2,2-dimethylpropyl)-3-methyloxonan-2-one?
The IUPAC name of 5-tert-butyl-3-(2,2-dimethylpropyl)-3-methyloxonan-2-one (CID 167604700) is 5-tert-butyl-3-(2,2-dimethylpropyl)-3-methyloxonan-2-one.
What is the SMILES notation for 5-tert-butyl-3-(2,2-dimethylpropyl)-3-methyloxonan-2-one?
The canonical SMILES for 5-tert-butyl-3-(2,2-dimethylpropyl)-3-methyloxonan-2-one is CC(C)(C)CC1(C)CC(C(C)(C)C)CCCCOC1=O.
What is the InChIKey of 5-tert-butyl-3-(2,2-dimethylpropyl)-3-methyloxonan-2-one?
The InChIKey is MQCLOBAPJCGLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2/c1-16(2,3)13-18(7)12-14(17(4,5)6)10-8-9-11-20-15(18)19/h14H,8-13H2,1-7H3.
What are the key properties of 5-tert-butyl-3-(2,2-dimethylpropyl)-3-methyloxonan-2-one?
5-tert-butyl-3-(2,2-dimethylpropyl)-3-methyloxonan-2-one has a molecular weight of 282.47 g/mol, XLogP of 5.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(2,2-dimethylpropyl)-3-methyloxonan-2-one is sourced from PubChem (CID 167604700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).