(5S)-5-tert-butyl-3-methylideneoxolan-2-one

C9H14O2 — CID 102189232

IUPAC(5S)-5-tert-butyl-3-methylideneoxolan-2-one
SMILESC=C1C[C@@H](C(C)(C)C)OC1=O
InChIInChI=1S/C9H14O2/c1-6-5-7(9(2,3)4)11-8(6)10/h7H,1,5H2,2-4H3/t7-/m0/s1
InChIKeyKDOKCENWFIQFML-ZETCQYMHSA-N
MW154.21 g/mol
LogP1.90
Rot. Bonds

About (5S)-5-tert-butyl-3-methylideneoxolan-2-one

(5S)-5-tert-butyl-3-methylideneoxolan-2-one (PubChem CID 102189232) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (5S)-5-tert-butyl-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name(5S)-5-tert-butyl-3-methylideneoxolan-2-one
PubChem CID102189232
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(5S)-5-tert-butyl-3-methylideneoxolan-2-one
SMILESC=C1C[C@@H](C(C)(C)C)OC1=O
InChIInChI=1S/C9H14O2/c1-6-5-7(9(2,3)4)11-8(6)10/h7H,1,5H2,2-4H3/t7-/m0/s1
InChIKeyKDOKCENWFIQFML-ZETCQYMHSA-N
XLogP1.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.90
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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Related Compounds

(5R)-3-methylidene-5-(2-methyl-1-phenylmethoxypropan-2-yl)oxolan-2-one
CID 102013111
3-methylidene-5-(2-methyl-1-phenylmethoxypropan-2-yl)oxolan-2-one
CID 11817823
3-methylidene-5-prop-1-en-2-yloxolan-2-one
CID 14714230
(5R,6R)-6-iodo-5-methyl-3-methylideneoxan-2-one
CID 89059197
3-methylidene-5-(methylsulfanylmethyl)oxolan-2-one
CID 19378131
(5S)-5-(hydroxymethyl)-3-methylideneoxolan-2-one
CID 5325916
(5S)-3-methylidene-5-[3-[(2R)-4-methylidene-5-oxooxolan-2-yl]propyl]oxolan-2-one
CID 92527198
(4R,6S)-4-tert-butyl-6-ethenyl-1,3-dioxan-2-one
CID 11084541
heptane;5-methyl-3-methylideneoxolan-2-one
CID 143320585
3-methylidene-5-pentyloxolan-2-one
CID 10583238
3-methylidene-5-piperidin-1-yloxolan-2-one
CID 175578378
(4R,7S)-7-tert-butyl-4-methyloxepan-2-one
CID 15262966

Frequently Asked Questions

What is the IUPAC name of (5S)-5-tert-butyl-3-methylideneoxolan-2-one?
The IUPAC name of (5S)-5-tert-butyl-3-methylideneoxolan-2-one (CID 102189232) is (5S)-5-tert-butyl-3-methylideneoxolan-2-one.
What is the SMILES notation for (5S)-5-tert-butyl-3-methylideneoxolan-2-one?
The canonical SMILES for (5S)-5-tert-butyl-3-methylideneoxolan-2-one is C=C1C[C@@H](C(C)(C)C)OC1=O.
What is the InChIKey of (5S)-5-tert-butyl-3-methylideneoxolan-2-one?
The InChIKey is KDOKCENWFIQFML-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14O2/c1-6-5-7(9(2,3)4)11-8(6)10/h7H,1,5H2,2-4H3/t7-/m0/s1.
What are the key properties of (5S)-5-tert-butyl-3-methylideneoxolan-2-one?
(5S)-5-tert-butyl-3-methylideneoxolan-2-one has a molecular weight of 154.21 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-tert-butyl-3-methylideneoxolan-2-one is sourced from PubChem (CID 102189232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).