4-tert-butyl-6-methyloxan-2-one

C10H18O2 — CID 23598675

IUPAC4-tert-butyl-6-methyloxan-2-one
SMILESCC1CC(C(C)(C)C)CC(=O)O1
InChIInChI=1S/C10H18O2/c1-7-5-8(10(2,3)4)6-9(11)12-7/h7-8H,5-6H2,1-4H3
InChIKeySILICAVDFZCSIF-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.37
Rot. Bonds

About 4-tert-butyl-6-methyloxan-2-one

4-tert-butyl-6-methyloxan-2-one (PubChem CID 23598675) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 4-tert-butyl-6-methyloxan-2-one.

Molecular Properties

Compound Name4-tert-butyl-6-methyloxan-2-one
PubChem CID23598675
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name4-tert-butyl-6-methyloxan-2-one
SMILESCC1CC(C(C)(C)C)CC(=O)O1
InChIInChI=1S/C10H18O2/c1-7-5-8(10(2,3)4)6-9(11)12-7/h7-8H,5-6H2,1-4H3
InChIKeySILICAVDFZCSIF-UHFFFAOYSA-N
XLogP2.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyloxetan-2-one;oxetan-2-one
CID 22715627
(4R,7S)-7-tert-butyl-4-methyloxepan-2-one
CID 15262966
trans-(2R,6R)-4-tert-butyl-2,6-dimethylcyclohexan-1-one
CID 102330787
(2S,4R,5E,7R,8S)-4,7,8-trihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 163094194
(1S,5R,7S,8S)-7-hydroxy-5-methyl-4,11-dioxabicyclo[6.2.1]undec-9-en-3-one
CID 131107062
(6R)-6-methyloxane-2,4-dione
CID 11804775
10-hydroxy-6-methyl-3,7,12-trioxatricyclo[9.1.0.02,4]dodecan-8-one
CID 74333830
4-methyloxetan-2-one;prop-2-enoic acid
CID 174538914
4-(2-hydroxypropan-2-yl)-5-methyloxolan-2-one
CID 20652083
(7R)-7-methyl-1,4-dioxepane-2,5-dione
CID 102007605
(1S,3R,7R,8E,10R)-7-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one
CID 24773313
(3R,5S)-3,5-dimethyloxolan-2-one
CID 5324164

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-methyloxan-2-one?
The IUPAC name of 4-tert-butyl-6-methyloxan-2-one (CID 23598675) is 4-tert-butyl-6-methyloxan-2-one.
What is the SMILES notation for 4-tert-butyl-6-methyloxan-2-one?
The canonical SMILES for 4-tert-butyl-6-methyloxan-2-one is CC1CC(C(C)(C)C)CC(=O)O1.
What is the InChIKey of 4-tert-butyl-6-methyloxan-2-one?
The InChIKey is SILICAVDFZCSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-7-5-8(10(2,3)4)6-9(11)12-7/h7-8H,5-6H2,1-4H3.
What are the key properties of 4-tert-butyl-6-methyloxan-2-one?
4-tert-butyl-6-methyloxan-2-one has a molecular weight of 170.25 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-methyloxan-2-one is sourced from PubChem (CID 23598675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).