(4S,5S)-4-methyl-3-methylidene-5-propan-2-yloxolan-2-one

C9H14O2 — CID 14812498

IUPAC(4S,5S)-4-methyl-3-methylidene-5-propan-2-yloxolan-2-one
SMILESC=C1C(=O)O[C@@H](C(C)C)[C@H]1C
InChIInChI=1S/C9H14O2/c1-5(2)8-6(3)7(4)9(10)11-8/h5-6,8H,4H2,1-3H3/t6-,8-/m0/s1
InChIKeyKZEYLOUMAIEFSG-XPUUQOCRSA-N
MW154.21 g/mol
LogP1.76
Rot. Bonds1

About (4S,5S)-4-methyl-3-methylidene-5-propan-2-yloxolan-2-one

(4S,5S)-4-methyl-3-methylidene-5-propan-2-yloxolan-2-one (PubChem CID 14812498) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (4S,5S)-4-methyl-3-methylidene-5-propan-2-yloxolan-2-one.

Molecular Properties

Compound Name(4S,5S)-4-methyl-3-methylidene-5-propan-2-yloxolan-2-one
PubChem CID14812498
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(4S,5S)-4-methyl-3-methylidene-5-propan-2-yloxolan-2-one
SMILESC=C1C(=O)O[C@@H](C(C)C)[C@H]1C
InChIInChI=1S/C9H14O2/c1-5(2)8-6(3)7(4)9(10)11-8/h5-6,8H,4H2,1-3H3/t6-,8-/m0/s1
InChIKeyKZEYLOUMAIEFSG-XPUUQOCRSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-methyl-3-methylidene-5-propan-2-yloxolan-2-one?
The IUPAC name of (4S,5S)-4-methyl-3-methylidene-5-propan-2-yloxolan-2-one (CID 14812498) is (4S,5S)-4-methyl-3-methylidene-5-propan-2-yloxolan-2-one.
What is the SMILES notation for (4S,5S)-4-methyl-3-methylidene-5-propan-2-yloxolan-2-one?
The canonical SMILES for (4S,5S)-4-methyl-3-methylidene-5-propan-2-yloxolan-2-one is C=C1C(=O)O[C@@H](C(C)C)[C@H]1C.
What is the InChIKey of (4S,5S)-4-methyl-3-methylidene-5-propan-2-yloxolan-2-one?
The InChIKey is KZEYLOUMAIEFSG-XPUUQOCRSA-N. The full InChI is InChI=1S/C9H14O2/c1-5(2)8-6(3)7(4)9(10)11-8/h5-6,8H,4H2,1-3H3/t6-,8-/m0/s1.
What are the key properties of (4S,5S)-4-methyl-3-methylidene-5-propan-2-yloxolan-2-one?
(4S,5S)-4-methyl-3-methylidene-5-propan-2-yloxolan-2-one has a molecular weight of 154.21 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-methyl-3-methylidene-5-propan-2-yloxolan-2-one is sourced from PubChem (CID 14812498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).