(3S,6S)-3-methyl-5-methylidene-6-propan-2-yloxan-2-one

C10H16O2 — CID 11789609

IUPAC(3S,6S)-3-methyl-5-methylidene-6-propan-2-yloxan-2-one
SMILESC=C1C[C@H](C)C(=O)O[C@H]1C(C)C
InChIInChI=1S/C10H16O2/c1-6(2)9-7(3)5-8(4)10(11)12-9/h6,8-9H,3,5H2,1-2,4H3/t8-,9-/m0/s1
InChIKeyXSINPNAJHBWMKR-IUCAKERBSA-N
MW168.24 g/mol
LogP2.15
Rot. Bonds1

About (3S,6S)-3-methyl-5-methylidene-6-propan-2-yloxan-2-one

(3S,6S)-3-methyl-5-methylidene-6-propan-2-yloxan-2-one (PubChem CID 11789609) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (3S,6S)-3-methyl-5-methylidene-6-propan-2-yloxan-2-one.

Molecular Properties

Compound Name(3S,6S)-3-methyl-5-methylidene-6-propan-2-yloxan-2-one
PubChem CID11789609
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(3S,6S)-3-methyl-5-methylidene-6-propan-2-yloxan-2-one
SMILESC=C1C[C@H](C)C(=O)O[C@H]1C(C)C
InChIInChI=1S/C10H16O2/c1-6(2)9-7(3)5-8(4)10(11)12-9/h6,8-9H,3,5H2,1-2,4H3/t8-,9-/m0/s1
InChIKeyXSINPNAJHBWMKR-IUCAKERBSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-Methyl-3-methylidene-4-propan-2-yloxan-2-one
CID 45483941
4-Cyclohexyl-6-methyl-3-methylideneoxan-2-one
CID 45483942
(3S,5R,6R)-3,5-dimethyl-6-[(E,6R)-6-methyl-7-oxooct-2-en-2-yl]oxan-2-one
CID 162899911
3-ethyl-6-vinyltetrahydro-2H-pyran-2-one
CID 163360649
(3R,5S,6S)-6-(3-bromoprop-1-en-2-yl)-3,5-dimethyloxan-2-one
CID 11218846
(6S)-5,5-dimethyl-6-[(5R)-5-methylcyclopenten-1-yl]oxan-2-one
CID 14734012
(3S,6R)-6-(cyclohepten-1-yl)-3-methyloxan-2-one
CID 24795826
(3R,6R)-6-(cyclohepten-1-yl)-3-methyloxan-2-one
CID 24795827
4,8-Dimethyl-2-oxabicyclo[3.3.1]non-7-en-3-one
CID 72819433
4-(3-Hydroxybutyl)-3-methylenetetrahydro-2h-pyran-2-one
CID 129882141
(6R)-6-ethenyl-3-methyloxan-2-one
CID 134870515
Ethyl 4-methoxy-6-methyl-2-methylideneheptanoate
CID 134931342

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-methyl-5-methylidene-6-propan-2-yloxan-2-one?
The IUPAC name of (3S,6S)-3-methyl-5-methylidene-6-propan-2-yloxan-2-one (CID 11789609) is (3S,6S)-3-methyl-5-methylidene-6-propan-2-yloxan-2-one.
What is the SMILES notation for (3S,6S)-3-methyl-5-methylidene-6-propan-2-yloxan-2-one?
The canonical SMILES for (3S,6S)-3-methyl-5-methylidene-6-propan-2-yloxan-2-one is C=C1C[C@H](C)C(=O)O[C@H]1C(C)C.
What is the InChIKey of (3S,6S)-3-methyl-5-methylidene-6-propan-2-yloxan-2-one?
The InChIKey is XSINPNAJHBWMKR-IUCAKERBSA-N. The full InChI is InChI=1S/C10H16O2/c1-6(2)9-7(3)5-8(4)10(11)12-9/h6,8-9H,3,5H2,1-2,4H3/t8-,9-/m0/s1.
What are the key properties of (3S,6S)-3-methyl-5-methylidene-6-propan-2-yloxan-2-one?
(3S,6S)-3-methyl-5-methylidene-6-propan-2-yloxan-2-one has a molecular weight of 168.24 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-methyl-5-methylidene-6-propan-2-yloxan-2-one is sourced from PubChem (CID 11789609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).