(3S,5S)-3-methyl-5-propan-2-yl-3-prop-2-enyloxolane-2,4-dione

C11H16O3 — CID 14636621

IUPAC(3S,5S)-3-methyl-5-propan-2-yl-3-prop-2-enyloxolane-2,4-dione
SMILESC=CC[C@]1(C)C(=O)O[C@@H](C(C)C)C1=O
InChIInChI=1S/C11H16O3/c1-5-6-11(4)9(12)8(7(2)3)14-10(11)13/h5,7-8H,1,6H2,2-4H3/t8-,11-/m0/s1
InChIKeyDKRFVTIQCALRCQ-KWQFWETISA-N
MW196.25 g/mol
LogP1.72
Rot. Bonds3

About (3S,5S)-3-methyl-5-propan-2-yl-3-prop-2-enyloxolane-2,4-dione

(3S,5S)-3-methyl-5-propan-2-yl-3-prop-2-enyloxolane-2,4-dione (PubChem CID 14636621) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (3S,5S)-3-methyl-5-propan-2-yl-3-prop-2-enyloxolane-2,4-dione.

Molecular Properties

Compound Name(3S,5S)-3-methyl-5-propan-2-yl-3-prop-2-enyloxolane-2,4-dione
PubChem CID14636621
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(3S,5S)-3-methyl-5-propan-2-yl-3-prop-2-enyloxolane-2,4-dione
SMILESC=CC[C@]1(C)C(=O)O[C@@H](C(C)C)C1=O
InChIInChI=1S/C11H16O3/c1-5-6-11(4)9(12)8(7(2)3)14-10(11)13/h5,7-8H,1,6H2,2-4H3/t8-,11-/m0/s1
InChIKeyDKRFVTIQCALRCQ-KWQFWETISA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethyl-3-prop-2-enyloxolane-2,4-dione
CID 14636614
(3S,5S)-5-benzyl-3-methyl-3-prop-2-enyloxolane-2,4-dione
CID 14636618
cis-(2S,3S)-2-methyl-3-propan-2-yl-2-prop-2-enylcyclopentan-1-one
CID 11171336
(2S,5R)-2-tert-butyl-5-methyl-5-prop-2-enyl-1,3-dioxolan-4-one
CID 11030787
(4R,5S)-5-methyl-4-propan-2-yl-5-prop-2-enylcyclopent-2-en-1-one
CID 131109256
5,5-bis(prop-2-enyl)-1,3-dioxan-2-one
CID 54525893
4-propan-2-yl-5-prop-2-enyl-1,3-oxazolidin-2-one
CID 14023307
3-methyl-3-prop-2-enyloxepan-2-one
CID 174899339
5-ethenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 14325962
(4S,5R,6S)-5-hydroxy-4,6-dimethyl-4-prop-2-enyl-1,3-dioxan-2-one
CID 130831875
(3S,4R)-4-[(2R)-2-hydroxy-2-phenylethyl]-3-methyl-3-prop-2-enyloxetan-2-one
CID 102163320
(3S,6S,7aR)-7a-methyl-3-propan-2-yl-6-prop-2-enyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 6711340

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-methyl-5-propan-2-yl-3-prop-2-enyloxolane-2,4-dione?
The IUPAC name of (3S,5S)-3-methyl-5-propan-2-yl-3-prop-2-enyloxolane-2,4-dione (CID 14636621) is (3S,5S)-3-methyl-5-propan-2-yl-3-prop-2-enyloxolane-2,4-dione.
What is the SMILES notation for (3S,5S)-3-methyl-5-propan-2-yl-3-prop-2-enyloxolane-2,4-dione?
The canonical SMILES for (3S,5S)-3-methyl-5-propan-2-yl-3-prop-2-enyloxolane-2,4-dione is C=CC[C@]1(C)C(=O)O[C@@H](C(C)C)C1=O.
What is the InChIKey of (3S,5S)-3-methyl-5-propan-2-yl-3-prop-2-enyloxolane-2,4-dione?
The InChIKey is DKRFVTIQCALRCQ-KWQFWETISA-N. The full InChI is InChI=1S/C11H16O3/c1-5-6-11(4)9(12)8(7(2)3)14-10(11)13/h5,7-8H,1,6H2,2-4H3/t8-,11-/m0/s1.
What are the key properties of (3S,5S)-3-methyl-5-propan-2-yl-3-prop-2-enyloxolane-2,4-dione?
(3S,5S)-3-methyl-5-propan-2-yl-3-prop-2-enyloxolane-2,4-dione has a molecular weight of 196.25 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-methyl-5-propan-2-yl-3-prop-2-enyloxolane-2,4-dione is sourced from PubChem (CID 14636621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).