4-tert-butyl-3-methylideneoxolan-2-one

C9H14O2 — CID 54338825

IUPAC4-tert-butyl-3-methylideneoxolan-2-one
SMILESC=C1C(=O)OCC1C(C)(C)C
InChIInChI=1S/C9H14O2/c1-6-7(9(2,3)4)5-11-8(6)10/h7H,1,5H2,2-4H3
InChIKeyTXLZWJRVZVAWCH-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.76
Rot. Bonds

About 4-tert-butyl-3-methylideneoxolan-2-one

4-tert-butyl-3-methylideneoxolan-2-one (PubChem CID 54338825) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 4-tert-butyl-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name4-tert-butyl-3-methylideneoxolan-2-one
PubChem CID54338825
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name4-tert-butyl-3-methylideneoxolan-2-one
SMILESC=C1C(=O)OCC1C(C)(C)C
InChIInChI=1S/C9H14O2/c1-6-7(9(2,3)4)5-11-8(6)10/h7H,1,5H2,2-4H3
InChIKeyTXLZWJRVZVAWCH-UHFFFAOYSA-N
XLogP1.76
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 ≤ 51.76
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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Related Compounds

alpha-Methylene-beta-methyl-gamma,gamma-dimethyl-gamma-butyrolactone
CID 13999518
5-Tert-butyl-3-methylideneoxolan-2-one
CID 13554335
(4S,5R)-4,5-dimethyl-3-methylideneoxolan-2-one
CID 12789118
(4R,5S)-4,5-dimethyl-3-methylideneoxolan-2-one
CID 12789119
(4S,5S)-4-methyl-3-methylidene-5-propan-2-yloxolan-2-one
CID 14812498
4,4,5,5-Tetramethyl-3-methylideneoxolan-2-one
CID 329277
4,5-Dimethyl-3-methylideneoxolan-2-one
CID 12789117
Ethyl 4,4-dimethyl-2-methylidenepentanoate
CID 13622232
5-Ethenyl-4-methyl-3-methylideneoxolan-2-one
CID 134967674
InChI=1/C7H10O2/c1-4-5(2)7(8)9-6(4)3/h4,6H,2H2,1,3H3/t4-,6-/m1/s
CID 5324907
(4R)-3-methylidene-4-propan-2-yloxolan-2-one
CID 11412432
Dimethyl 2-tert-butyl-3-methylidenebutanedioate
CID 11806056

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-methylideneoxolan-2-one?
The IUPAC name of 4-tert-butyl-3-methylideneoxolan-2-one (CID 54338825) is 4-tert-butyl-3-methylideneoxolan-2-one.
What is the SMILES notation for 4-tert-butyl-3-methylideneoxolan-2-one?
The canonical SMILES for 4-tert-butyl-3-methylideneoxolan-2-one is C=C1C(=O)OCC1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-3-methylideneoxolan-2-one?
The InChIKey is TXLZWJRVZVAWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-6-7(9(2,3)4)5-11-8(6)10/h7H,1,5H2,2-4H3.
What are the key properties of 4-tert-butyl-3-methylideneoxolan-2-one?
4-tert-butyl-3-methylideneoxolan-2-one has a molecular weight of 154.21 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-methylideneoxolan-2-one is sourced from PubChem (CID 54338825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).