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

C12H18O2 — CID 11171551

IUPAC1-(3,4-dihydro-2H-pyran-6-yl)-3,3-dimethyl-2-methylidenebutan-1-one
SMILESC=C(C(=O)C1=CCCCO1)C(C)(C)C
InChIInChI=1S/C12H18O2/c1-9(12(2,3)4)11(13)10-7-5-6-8-14-10/h7H,1,5-6,8H2,2-4H3
InChIKeyAWWZRJPYXMTNQD-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.85
Rot. Bonds2

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

1-(3,4-dihydro-2H-pyran-6-yl)-3,3-dimethyl-2-methylidenebutan-1-one (PubChem CID 11171551) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-pyran-6-yl)-3,3-dimethyl-2-methylidenebutan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-pyran-6-yl)-3,3-dimethyl-2-methylidenebutan-1-one
PubChem CID11171551
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-(3,4-dihydro-2H-pyran-6-yl)-3,3-dimethyl-2-methylidenebutan-1-one
SMILESC=C(C(=O)C1=CCCCO1)C(C)(C)C
InChIInChI=1S/C12H18O2/c1-9(12(2,3)4)11(13)10-7-5-6-8-14-10/h7H,1,5-6,8H2,2-4H3
InChIKeyAWWZRJPYXMTNQD-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-pyran-6-yl)-3,3-dimethyl-2-methylidenebutan-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-pyran-6-yl)-3,3-dimethyl-2-methylidenebutan-1-one (CID 11171551) is 1-(3,4-dihydro-2H-pyran-6-yl)-3,3-dimethyl-2-methylidenebutan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-pyran-6-yl)-3,3-dimethyl-2-methylidenebutan-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-pyran-6-yl)-3,3-dimethyl-2-methylidenebutan-1-one is C=C(C(=O)C1=CCCCO1)C(C)(C)C.
What is the InChIKey of 1-(3,4-dihydro-2H-pyran-6-yl)-3,3-dimethyl-2-methylidenebutan-1-one?
The InChIKey is AWWZRJPYXMTNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-9(12(2,3)4)11(13)10-7-5-6-8-14-10/h7H,1,5-6,8H2,2-4H3.
What are the key properties of 1-(3,4-dihydro-2H-pyran-6-yl)-3,3-dimethyl-2-methylidenebutan-1-one?
1-(3,4-dihydro-2H-pyran-6-yl)-3,3-dimethyl-2-methylidenebutan-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.85, 2 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)-3,3-dimethyl-2-methylidenebutan-1-one is sourced from PubChem (CID 11171551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).