(4R,6S)-4-methyl-6-propan-2-yloxepan-2-one

C10H18O2 — CID 45096478

IUPAC(4R,6S)-4-methyl-6-propan-2-yloxepan-2-one
SMILESCC(C)[C@H]1COC(=O)C[C@H](C)C1
InChIInChI=1S/C10H18O2/c1-7(2)9-4-8(3)5-10(11)12-6-9/h7-9H,4-6H2,1-3H3/t8-,9-/m1/s1
InChIKeyVGGSOYJCWAZJSX-RKDXNWHRSA-N
MW170.25 g/mol
LogP2.23
Rot. Bonds1

About (4R,6S)-4-methyl-6-propan-2-yloxepan-2-one

(4R,6S)-4-methyl-6-propan-2-yloxepan-2-one (PubChem CID 45096478) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (4R,6S)-4-methyl-6-propan-2-yloxepan-2-one.

Molecular Properties

Compound Name(4R,6S)-4-methyl-6-propan-2-yloxepan-2-one
PubChem CID45096478
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(4R,6S)-4-methyl-6-propan-2-yloxepan-2-one
SMILESCC(C)[C@H]1COC(=O)C[C@H](C)C1
InChIInChI=1S/C10H18O2/c1-7(2)9-4-8(3)5-10(11)12-6-9/h7-9H,4-6H2,1-3H3/t8-,9-/m1/s1
InChIKeyVGGSOYJCWAZJSX-RKDXNWHRSA-N
XLogP2.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-propan-2-yloxolan-2-one
CID 10997052
(4S)-4-methyloxolan-2-one
CID 11115993
(4R)-4-methyloxolan-2-one
CID 5325910
4-(1-aminoethyl)oxolan-2-one
CID 173037685
4-(1-hydroxyethyl)oxolan-2-one
CID 12664706
4-(1-hydroxy-2-methylpropyl)oxolan-2-one
CID 74342868
4-propan-2-yloxolan-2-one;5-propan-2-yloxolan-2-one
CID 155596266
[(1S)-1-[(3R)-5-oxooxolan-3-yl]ethyl] acetate
CID 131860875
4,4-dimethyloxan-2-one;4-methyloxolan-2-one
CID 142966420
methane;5-methyloxan-2-one;4-methyloxolan-2-one
CID 160997869
(3S)-4-hydroxy-3-methylbutanoic acid;bis((4S)-4-methyloxolan-2-one)
CID 159892024
tert-butyl (2R)-2-hydroxy-2-[(3R)-5-oxooxolan-3-yl]acetate
CID 146163945

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-4-methyl-6-propan-2-yloxepan-2-one?
The IUPAC name of (4R,6S)-4-methyl-6-propan-2-yloxepan-2-one (CID 45096478) is (4R,6S)-4-methyl-6-propan-2-yloxepan-2-one.
What is the SMILES notation for (4R,6S)-4-methyl-6-propan-2-yloxepan-2-one?
The canonical SMILES for (4R,6S)-4-methyl-6-propan-2-yloxepan-2-one is CC(C)[C@H]1COC(=O)C[C@H](C)C1.
What is the InChIKey of (4R,6S)-4-methyl-6-propan-2-yloxepan-2-one?
The InChIKey is VGGSOYJCWAZJSX-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H18O2/c1-7(2)9-4-8(3)5-10(11)12-6-9/h7-9H,4-6H2,1-3H3/t8-,9-/m1/s1.
What are the key properties of (4R,6S)-4-methyl-6-propan-2-yloxepan-2-one?
(4R,6S)-4-methyl-6-propan-2-yloxepan-2-one has a molecular weight of 170.25 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-4-methyl-6-propan-2-yloxepan-2-one is sourced from PubChem (CID 45096478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).