1-(3,4-dihydro-2H-pyran-6-yl)-3-methyl-2-methylidenebutan-1-one

C11H16O2 — CID 71377803

IUPAC1-(3,4-dihydro-2H-pyran-6-yl)-3-methyl-2-methylidenebutan-1-one
SMILESC=C(C(=O)C1=CCCCO1)C(C)C
InChIInChI=1S/C11H16O2/c1-8(2)9(3)11(12)10-6-4-5-7-13-10/h6,8H,3-5,7H2,1-2H3
InChIKeyPJXSBIMEEIHXOO-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.46
Rot. Bonds3

About 1-(3,4-dihydro-2H-pyran-6-yl)-3-methyl-2-methylidenebutan-1-one

1-(3,4-dihydro-2H-pyran-6-yl)-3-methyl-2-methylidenebutan-1-one (PubChem CID 71377803) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-pyran-6-yl)-3-methyl-2-methylidenebutan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-pyran-6-yl)-3-methyl-2-methylidenebutan-1-one
PubChem CID71377803
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name1-(3,4-dihydro-2H-pyran-6-yl)-3-methyl-2-methylidenebutan-1-one
SMILESC=C(C(=O)C1=CCCCO1)C(C)C
InChIInChI=1S/C11H16O2/c1-8(2)9(3)11(12)10-6-4-5-7-13-10/h6,8H,3-5,7H2,1-2H3
InChIKeyPJXSBIMEEIHXOO-UHFFFAOYSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3,4-dihydro-2H-pyran-6-yl)-3-methyl-2-methylidenebutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Coenzyme Q1
CID 4462
Coenzyme Q2
CID 5280346
2-Hexaprenyl-6-methoxy-1,4-benzoquinone
CID 5280826
2-Hexaprenyl-3-methyl-6-methoxy-1,4 benzoquinone
CID 5280827
2-Decaprenyl-6-methoxy-3-methyl-1,4-benzoquinone
CID 25010748
2-Decaprenyl-6-methoxy-1,4-benzoquinone
CID 25010761
Lztwxxjtdlqtat-uhfffaoysa-
CID 21592367
6-Methoxy-2-octaprenyl-1,4-benzoquinone
CID 5280835
3-Methyl-6-methoxy-2-octaprenyl-1,4-benzoquinone
CID 5280836
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-dione
CID 10902296
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 21587070
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 118734014

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-pyran-6-yl)-3-methyl-2-methylidenebutan-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-pyran-6-yl)-3-methyl-2-methylidenebutan-1-one (CID 71377803) is 1-(3,4-dihydro-2H-pyran-6-yl)-3-methyl-2-methylidenebutan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-pyran-6-yl)-3-methyl-2-methylidenebutan-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-pyran-6-yl)-3-methyl-2-methylidenebutan-1-one is C=C(C(=O)C1=CCCCO1)C(C)C.
What is the InChIKey of 1-(3,4-dihydro-2H-pyran-6-yl)-3-methyl-2-methylidenebutan-1-one?
The InChIKey is PJXSBIMEEIHXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-8(2)9(3)11(12)10-6-4-5-7-13-10/h6,8H,3-5,7H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-pyran-6-yl)-3-methyl-2-methylidenebutan-1-one?
1-(3,4-dihydro-2H-pyran-6-yl)-3-methyl-2-methylidenebutan-1-one has a molecular weight of 180.25 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-pyran-6-yl)-3-methyl-2-methylidenebutan-1-one is sourced from PubChem (CID 71377803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).