3-methyl-1-(3-methyloxan-4-yl)but-3-en-1-one

C11H18O2 — CID 130491993

IUPAC3-methyl-1-(3-methyloxan-4-yl)but-3-en-1-one
SMILESC=C(C)CC(=O)C1CCOCC1C
InChIInChI=1S/C11H18O2/c1-8(2)6-11(12)10-4-5-13-7-9(10)3/h9-10H,1,4-7H2,2-3H3
InChIKeyVFGLHMBHJBKVKV-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.19
Rot. Bonds3

About 3-methyl-1-(3-methyloxan-4-yl)but-3-en-1-one

3-methyl-1-(3-methyloxan-4-yl)but-3-en-1-one (PubChem CID 130491993) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 3-methyl-1-(3-methyloxan-4-yl)but-3-en-1-one.

Molecular Properties

Compound Name3-methyl-1-(3-methyloxan-4-yl)but-3-en-1-one
PubChem CID130491993
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name3-methyl-1-(3-methyloxan-4-yl)but-3-en-1-one
SMILESC=C(C)CC(=O)C1CCOCC1C
InChIInChI=1S/C11H18O2/c1-8(2)6-11(12)10-4-5-13-7-9(10)3/h9-10H,1,4-7H2,2-3H3
InChIKeyVFGLHMBHJBKVKV-UHFFFAOYSA-N
XLogP2.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.19
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

N-(2-bromoprop-2-enyl)-3-methyloxane-4-carboxamide
CID 130173977
1-(3-methyloxan-4-yl)-2-(4-propan-2-ylphenyl)ethanone
CID 114241844
2-(3,3-difluorocyclohexyl)-1-(3-methyloxan-4-yl)ethanone
CID 114241894
2-[(3-methyloxan-4-yl)amino]acetamide
CID 130173773
N-[(2-aminocyclopentyl)methyl]-3-methyloxane-4-carboxamide
CID 114241768
ethyl 2-amino-3-methyl-6-(3-methyloxan-4-yl)hepta-3,5-dienoate
CID 123227933
N-(cyanomethyl)-N,3-dimethyloxane-4-carboxamide
CID 130173978
(4R)-3-hydroxyoxane-4-carboxylic acid
CID 156677456
N-[2-(aminomethyl)cyclopentyl]-3-methyloxane-4-carboxamide
CID 114240866
N-[1-(chloromethyl)-4-methylcyclohexyl]-3-methyloxane-4-carboxamide
CID 114241726
2-cyclopropyl-2-[(3-methyloxane-4-carbonyl)amino]propanoic acid
CID 114240910
1-[(3-methyloxane-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 114240909

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-methyloxan-4-yl)but-3-en-1-one?
The IUPAC name of 3-methyl-1-(3-methyloxan-4-yl)but-3-en-1-one (CID 130491993) is 3-methyl-1-(3-methyloxan-4-yl)but-3-en-1-one.
What is the SMILES notation for 3-methyl-1-(3-methyloxan-4-yl)but-3-en-1-one?
The canonical SMILES for 3-methyl-1-(3-methyloxan-4-yl)but-3-en-1-one is C=C(C)CC(=O)C1CCOCC1C.
What is the InChIKey of 3-methyl-1-(3-methyloxan-4-yl)but-3-en-1-one?
The InChIKey is VFGLHMBHJBKVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-8(2)6-11(12)10-4-5-13-7-9(10)3/h9-10H,1,4-7H2,2-3H3.
What are the key properties of 3-methyl-1-(3-methyloxan-4-yl)but-3-en-1-one?
3-methyl-1-(3-methyloxan-4-yl)but-3-en-1-one has a molecular weight of 182.26 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methyloxan-4-yl)but-3-en-1-one is sourced from PubChem (CID 130491993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).