4-[5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]but-3-en-2-one

C15H24O2 — CID 159576348

IUPAC4-[5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]but-3-en-2-one
SMILESC=C1CC(C=CC(C)=O)OC1CCC(C)(C)C
InChIInChI=1S/C15H24O2/c1-11-10-13(7-6-12(2)16)17-14(11)8-9-15(3,4)5/h6-7,13-14H,1,8-10H2,2-5H3
InChIKeyMILLAUWSHMMEFK-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.67
Rot. Bonds4

About 4-[5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]but-3-en-2-one

4-[5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]but-3-en-2-one (PubChem CID 159576348) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 4-[5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]but-3-en-2-one.

Molecular Properties

Compound Name4-[5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]but-3-en-2-one
PubChem CID159576348
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name4-[5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]but-3-en-2-one
SMILESC=C1CC(C=CC(C)=O)OC1CCC(C)(C)C
InChIInChI=1S/C15H24O2/c1-11-10-13(7-6-12(2)16)17-14(11)8-9-15(3,4)5/h6-7,13-14H,1,8-10H2,2-5H3
InChIKeyMILLAUWSHMMEFK-UHFFFAOYSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]but-3-en-2-one?
The IUPAC name of 4-[5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]but-3-en-2-one (CID 159576348) is 4-[5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]but-3-en-2-one.
What is the SMILES notation for 4-[5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]but-3-en-2-one?
The canonical SMILES for 4-[5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]but-3-en-2-one is C=C1CC(C=CC(C)=O)OC1CCC(C)(C)C.
What is the InChIKey of 4-[5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]but-3-en-2-one?
The InChIKey is MILLAUWSHMMEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-11-10-13(7-6-12(2)16)17-14(11)8-9-15(3,4)5/h6-7,13-14H,1,8-10H2,2-5H3.
What are the key properties of 4-[5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]but-3-en-2-one?
4-[5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]but-3-en-2-one has a molecular weight of 236.35 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]but-3-en-2-one is sourced from PubChem (CID 159576348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).