4-(3-methyl-2-methylidenebutyl)oxolan-2-one

C10H16O2 — CID 549665

IUPAC4-(3-methyl-2-methylidenebutyl)oxolan-2-one
SMILESC=C(CC1COC(=O)C1)C(C)C
InChIInChI=1S/C10H16O2/c1-7(2)8(3)4-9-5-10(11)12-6-9/h7,9H,3-6H2,1-2H3
InChIKeyMEEDQJHQLVRLMF-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.15
Rot. Bonds3

About 4-(3-methyl-2-methylidenebutyl)oxolan-2-one

4-(3-methyl-2-methylidenebutyl)oxolan-2-one (PubChem CID 549665) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 4-(3-methyl-2-methylidenebutyl)oxolan-2-one.

Molecular Properties

Compound Name4-(3-methyl-2-methylidenebutyl)oxolan-2-one
PubChem CID549665
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name4-(3-methyl-2-methylidenebutyl)oxolan-2-one
SMILESC=C(CC1COC(=O)C1)C(C)C
InChIInChI=1S/C10H16O2/c1-7(2)8(3)4-9-5-10(11)12-6-9/h7,9H,3-6H2,1-2H3
InChIKeyMEEDQJHQLVRLMF-UHFFFAOYSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-2-methylidenebutyl)oxolan-2-one?
The IUPAC name of 4-(3-methyl-2-methylidenebutyl)oxolan-2-one (CID 549665) is 4-(3-methyl-2-methylidenebutyl)oxolan-2-one.
What is the SMILES notation for 4-(3-methyl-2-methylidenebutyl)oxolan-2-one?
The canonical SMILES for 4-(3-methyl-2-methylidenebutyl)oxolan-2-one is C=C(CC1COC(=O)C1)C(C)C.
What is the InChIKey of 4-(3-methyl-2-methylidenebutyl)oxolan-2-one?
The InChIKey is MEEDQJHQLVRLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-7(2)8(3)4-9-5-10(11)12-6-9/h7,9H,3-6H2,1-2H3.
What are the key properties of 4-(3-methyl-2-methylidenebutyl)oxolan-2-one?
4-(3-methyl-2-methylidenebutyl)oxolan-2-one has a molecular weight of 168.24 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-2-methylidenebutyl)oxolan-2-one is sourced from PubChem (CID 549665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).