4-methyl-5-[(E)-3-methylbut-1-enyl]oxolan-2-one

C10H16O2 — CID 13412104

IUPAC4-methyl-5-[(E)-3-methylbut-1-enyl]oxolan-2-one
SMILESCC(C)/C=C/C1OC(=O)CC1C
InChIInChI=1S/C10H16O2/c1-7(2)4-5-9-8(3)6-10(11)12-9/h4-5,7-9H,6H2,1-3H3/b5-4+
InChIKeyMLFXHMZNLOGDGV-SNAWJCMRSA-N
MW168.24 g/mol
LogP2.15
Rot. Bonds2

About 4-methyl-5-[(E)-3-methylbut-1-enyl]oxolan-2-one

4-methyl-5-[(E)-3-methylbut-1-enyl]oxolan-2-one (PubChem CID 13412104) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 4-methyl-5-[(E)-3-methylbut-1-enyl]oxolan-2-one.

Molecular Properties

Compound Name4-methyl-5-[(E)-3-methylbut-1-enyl]oxolan-2-one
PubChem CID13412104
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name4-methyl-5-[(E)-3-methylbut-1-enyl]oxolan-2-one
SMILESCC(C)/C=C/C1OC(=O)CC1C
InChIInChI=1S/C10H16O2/c1-7(2)4-5-9-8(3)6-10(11)12-9/h4-5,7-9H,6H2,1-3H3/b5-4+
InChIKeyMLFXHMZNLOGDGV-SNAWJCMRSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.15
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

Hept-2-enyl isovalerate
CID 3023610
HEPT-2-enyl isovalerate, (2E)-
CID 6366434
Anthecotulide
CID 11962174
Marmelolactone A
CID 101282726
Marmelolactone B
CID 101282733
Japonilure
CID 6435920
6-Oxabicyclo[3.2.1]oct-3-en-7-one
CID 376759
(5S)-5-[(1E,3E,5E,7E)-deca-1,3,5,7-tetraenyl]oxolan-2-one
CID 162655447
Crassocolide P
CID 46930683
(e)-Dodec-5-en-4-olide
CID 18466382
Buibuilactone
CID 56936043
Ctk1B5122
CID 11126247

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(E)-3-methylbut-1-enyl]oxolan-2-one?
The IUPAC name of 4-methyl-5-[(E)-3-methylbut-1-enyl]oxolan-2-one (CID 13412104) is 4-methyl-5-[(E)-3-methylbut-1-enyl]oxolan-2-one.
What is the SMILES notation for 4-methyl-5-[(E)-3-methylbut-1-enyl]oxolan-2-one?
The canonical SMILES for 4-methyl-5-[(E)-3-methylbut-1-enyl]oxolan-2-one is CC(C)/C=C/C1OC(=O)CC1C.
What is the InChIKey of 4-methyl-5-[(E)-3-methylbut-1-enyl]oxolan-2-one?
The InChIKey is MLFXHMZNLOGDGV-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H16O2/c1-7(2)4-5-9-8(3)6-10(11)12-9/h4-5,7-9H,6H2,1-3H3/b5-4+.
What are the key properties of 4-methyl-5-[(E)-3-methylbut-1-enyl]oxolan-2-one?
4-methyl-5-[(E)-3-methylbut-1-enyl]oxolan-2-one has a molecular weight of 168.24 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(E)-3-methylbut-1-enyl]oxolan-2-one is sourced from PubChem (CID 13412104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).