(4R,7S)-7-tert-butyl-4-methyloxepan-2-one

C11H20O2 — CID 15262966

IUPAC(4R,7S)-7-tert-butyl-4-methyloxepan-2-one
SMILESC[C@@H]1CC[C@@H](C(C)(C)C)OC(=O)C1
InChIInChI=1S/C11H20O2/c1-8-5-6-9(11(2,3)4)13-10(12)7-8/h8-9H,5-7H2,1-4H3/t8-,9+/m1/s1
InChIKeyKFEHNXOUUBHSSE-BDAKNGLRSA-N
MW184.28 g/mol
LogP2.76
Rot. Bonds

About (4R,7S)-7-tert-butyl-4-methyloxepan-2-one

(4R,7S)-7-tert-butyl-4-methyloxepan-2-one (PubChem CID 15262966) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is (4R,7S)-7-tert-butyl-4-methyloxepan-2-one.

Molecular Properties

Compound Name(4R,7S)-7-tert-butyl-4-methyloxepan-2-one
PubChem CID15262966
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name(4R,7S)-7-tert-butyl-4-methyloxepan-2-one
SMILESC[C@@H]1CC[C@@H](C(C)(C)C)OC(=O)C1
InChIInChI=1S/C11H20O2/c1-8-5-6-9(11(2,3)4)13-10(12)7-8/h8-9H,5-7H2,1-4H3/t8-,9+/m1/s1
InChIKeyKFEHNXOUUBHSSE-BDAKNGLRSA-N
XLogP2.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-tert-butyloxan-2-one;ethane
CID 144908512
4-tert-butyl-6-methyloxan-2-one
CID 23598675
(4Z)-15-tert-butyl-6,8,10,13-tetramethyl-1-oxa-6-azacyclopentadec-4-ene-2,7-dione
CID 155802203
6-ethynyl-4-methyloxan-2-one
CID 89442177
(5S)-5-(2-hydroxypropan-2-yl)oxolan-2-one
CID 12872230
(5S)-5-tert-butyl-3-methylideneoxolan-2-one
CID 102189232
11-tert-butyl-14,16,20,22,28,34-hexamethyl-10,35-dioxa-4-azatricyclo[29.3.1.04,8]pentatriacontane-3,9-dione
CID 20624708
(4S,6R)-6-ethyl-4-methyloxan-2-one
CID 90453462
2-(2-chloropropan-2-yl)-5-methylcyclohexan-1-one
CID 15563355
4-(2-hydroxypropan-2-yl)-5-methyloxolan-2-one
CID 20652083
4-(trifluoromethyl)oxetan-2-one
CID 54520542
(4S)-4-methyloxolan-2-one
CID 11115993

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-7-tert-butyl-4-methyloxepan-2-one?
The IUPAC name of (4R,7S)-7-tert-butyl-4-methyloxepan-2-one (CID 15262966) is (4R,7S)-7-tert-butyl-4-methyloxepan-2-one.
What is the SMILES notation for (4R,7S)-7-tert-butyl-4-methyloxepan-2-one?
The canonical SMILES for (4R,7S)-7-tert-butyl-4-methyloxepan-2-one is C[C@@H]1CC[C@@H](C(C)(C)C)OC(=O)C1.
What is the InChIKey of (4R,7S)-7-tert-butyl-4-methyloxepan-2-one?
The InChIKey is KFEHNXOUUBHSSE-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H20O2/c1-8-5-6-9(11(2,3)4)13-10(12)7-8/h8-9H,5-7H2,1-4H3/t8-,9+/m1/s1.
What are the key properties of (4R,7S)-7-tert-butyl-4-methyloxepan-2-one?
(4R,7S)-7-tert-butyl-4-methyloxepan-2-one has a molecular weight of 184.28 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-7-tert-butyl-4-methyloxepan-2-one is sourced from PubChem (CID 15262966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).