(4R,5S)-5-methyl-4-[(1E,3E)-5-methylhexa-1,3-dienyl]oxolan-2-one

C12H18O2 — CID 131873049

IUPAC(4R,5S)-5-methyl-4-[(1E,3E)-5-methylhexa-1,3-dienyl]oxolan-2-one
SMILESCC(C)/C=C/C=C/[C@H]1CC(=O)O[C@H]1C
InChIInChI=1S/C12H18O2/c1-9(2)6-4-5-7-11-8-12(13)14-10(11)3/h4-7,9-11H,8H2,1-3H3/b6-4+,7-5+/t10-,11-/m0/s1
InChIKeyAPOMINZZTATBJO-VLTQYQSMSA-N
MW194.27 g/mol
LogP2.71
Rot. Bonds3

About (4R,5S)-5-methyl-4-[(1E,3E)-5-methylhexa-1,3-dienyl]oxolan-2-one

(4R,5S)-5-methyl-4-[(1E,3E)-5-methylhexa-1,3-dienyl]oxolan-2-one (PubChem CID 131873049) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (4R,5S)-5-methyl-4-[(1E,3E)-5-methylhexa-1,3-dienyl]oxolan-2-one.

Molecular Properties

Compound Name(4R,5S)-5-methyl-4-[(1E,3E)-5-methylhexa-1,3-dienyl]oxolan-2-one
PubChem CID131873049
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(4R,5S)-5-methyl-4-[(1E,3E)-5-methylhexa-1,3-dienyl]oxolan-2-one
SMILESCC(C)/C=C/C=C/[C@H]1CC(=O)O[C@H]1C
InChIInChI=1S/C12H18O2/c1-9(2)6-4-5-7-11-8-12(13)14-10(11)3/h4-7,9-11H,8H2,1-3H3/b6-4+,7-5+/t10-,11-/m0/s1
InChIKeyAPOMINZZTATBJO-VLTQYQSMSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-methyl-4-[(1E,3E)-5-methylhexa-1,3-dienyl]oxolan-2-one?
The IUPAC name of (4R,5S)-5-methyl-4-[(1E,3E)-5-methylhexa-1,3-dienyl]oxolan-2-one (CID 131873049) is (4R,5S)-5-methyl-4-[(1E,3E)-5-methylhexa-1,3-dienyl]oxolan-2-one.
What is the SMILES notation for (4R,5S)-5-methyl-4-[(1E,3E)-5-methylhexa-1,3-dienyl]oxolan-2-one?
The canonical SMILES for (4R,5S)-5-methyl-4-[(1E,3E)-5-methylhexa-1,3-dienyl]oxolan-2-one is CC(C)/C=C/C=C/[C@H]1CC(=O)O[C@H]1C.
What is the InChIKey of (4R,5S)-5-methyl-4-[(1E,3E)-5-methylhexa-1,3-dienyl]oxolan-2-one?
The InChIKey is APOMINZZTATBJO-VLTQYQSMSA-N. The full InChI is InChI=1S/C12H18O2/c1-9(2)6-4-5-7-11-8-12(13)14-10(11)3/h4-7,9-11H,8H2,1-3H3/b6-4+,7-5+/t10-,11-/m0/s1.
What are the key properties of (4R,5S)-5-methyl-4-[(1E,3E)-5-methylhexa-1,3-dienyl]oxolan-2-one?
(4R,5S)-5-methyl-4-[(1E,3E)-5-methylhexa-1,3-dienyl]oxolan-2-one has a molecular weight of 194.27 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-methyl-4-[(1E,3E)-5-methylhexa-1,3-dienyl]oxolan-2-one is sourced from PubChem (CID 131873049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).