4-methylidene-3-propan-2-yloxolan-2-one

C8H12O2 — CID 13428035

IUPAC4-methylidene-3-propan-2-yloxolan-2-one
SMILESC=C1COC(=O)C1C(C)C
InChIInChI=1S/C8H12O2/c1-5(2)7-6(3)4-10-8(7)9/h5,7H,3-4H2,1-2H3
InChIKeyQKNUYISOYZSDGO-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.37
Rot. Bonds1

About 4-methylidene-3-propan-2-yloxolan-2-one

4-methylidene-3-propan-2-yloxolan-2-one (PubChem CID 13428035) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 4-methylidene-3-propan-2-yloxolan-2-one.

Molecular Properties

Compound Name4-methylidene-3-propan-2-yloxolan-2-one
PubChem CID13428035
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name4-methylidene-3-propan-2-yloxolan-2-one
SMILESC=C1COC(=O)C1C(C)C
InChIInChI=1S/C8H12O2/c1-5(2)7-6(3)4-10-8(7)9/h5,7H,3-4H2,1-2H3
InChIKeyQKNUYISOYZSDGO-UHFFFAOYSA-N
XLogP1.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

alpha-Methylene-beta-methyl-gamma,gamma-dimethyl-gamma-butyrolactone
CID 13999518
(4S,5R)-4,5-dimethyl-3-methylideneoxolan-2-one
CID 12789118
(4R,5S)-4,5-dimethyl-3-methylideneoxolan-2-one
CID 12789119
(3S,4S,5S)-4-ethenyl-3-methyl-5-prop-1-en-2-yloxolan-2-one
CID 10855848
(3R,4S,5S)-4-ethenyl-3-methyl-5-prop-1-en-2-yloxolan-2-one
CID 11789573
(3R,4S,5R)-4-ethenyl-3-methyl-5-prop-1-en-2-yloxolan-2-one
CID 163016730
4,5-Dimethyl-3-methylideneoxolan-2-one
CID 12789117
2(3H)-Furanone, dihydro-4-(1-methylethenyl)-
CID 10796749
(4R)-4-prop-1-en-2-yloxolan-2-one
CID 13745734
3-Buta-2,3-dien-2-yloxolan-2-one
CID 139254710
(1,2-Dimethylallyl)dihydrofuran-2(3H)-one
CID 3024123
InChI=1/C7H10O2/c1-4-5(2)7(8)9-6(4)3/h4,6H,2H2,1,3H3/t4-,6-/m1/s
CID 5324907

Frequently Asked Questions

What is the IUPAC name of 4-methylidene-3-propan-2-yloxolan-2-one?
The IUPAC name of 4-methylidene-3-propan-2-yloxolan-2-one (CID 13428035) is 4-methylidene-3-propan-2-yloxolan-2-one.
What is the SMILES notation for 4-methylidene-3-propan-2-yloxolan-2-one?
The canonical SMILES for 4-methylidene-3-propan-2-yloxolan-2-one is C=C1COC(=O)C1C(C)C.
What is the InChIKey of 4-methylidene-3-propan-2-yloxolan-2-one?
The InChIKey is QKNUYISOYZSDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-5(2)7-6(3)4-10-8(7)9/h5,7H,3-4H2,1-2H3.
What are the key properties of 4-methylidene-3-propan-2-yloxolan-2-one?
4-methylidene-3-propan-2-yloxolan-2-one has a molecular weight of 140.18 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-3-propan-2-yloxolan-2-one is sourced from PubChem (CID 13428035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).