1-(4,6,6-trimethyl-2,3-dihydropyran-2-yl)propan-2-one

C11H18O2 — CID 10487684

IUPAC1-(4,6,6-trimethyl-2,3-dihydropyran-2-yl)propan-2-one
SMILESCC(=O)CC1CC(C)=CC(C)(C)O1
InChIInChI=1S/C11H18O2/c1-8-5-10(6-9(2)12)13-11(3,4)7-8/h7,10H,5-6H2,1-4H3
InChIKeyMKBCXSNJGQKFMT-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.48
Rot. Bonds2

About 1-(4,6,6-trimethyl-2,3-dihydropyran-2-yl)propan-2-one

1-(4,6,6-trimethyl-2,3-dihydropyran-2-yl)propan-2-one (PubChem CID 10487684) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 1-(4,6,6-trimethyl-2,3-dihydropyran-2-yl)propan-2-one.

Molecular Properties

Compound Name1-(4,6,6-trimethyl-2,3-dihydropyran-2-yl)propan-2-one
PubChem CID10487684
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name1-(4,6,6-trimethyl-2,3-dihydropyran-2-yl)propan-2-one
SMILESCC(=O)CC1CC(C)=CC(C)(C)O1
InChIInChI=1S/C11H18O2/c1-8-5-10(6-9(2)12)13-11(3,4)7-8/h7,10H,5-6H2,1-4H3
InChIKeyMKBCXSNJGQKFMT-UHFFFAOYSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.48
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 1-(4,6,6-trimethyl-2,3-dihydropyran-2-yl)propan-2-one?
The IUPAC name of 1-(4,6,6-trimethyl-2,3-dihydropyran-2-yl)propan-2-one (CID 10487684) is 1-(4,6,6-trimethyl-2,3-dihydropyran-2-yl)propan-2-one.
What is the SMILES notation for 1-(4,6,6-trimethyl-2,3-dihydropyran-2-yl)propan-2-one?
The canonical SMILES for 1-(4,6,6-trimethyl-2,3-dihydropyran-2-yl)propan-2-one is CC(=O)CC1CC(C)=CC(C)(C)O1.
What is the InChIKey of 1-(4,6,6-trimethyl-2,3-dihydropyran-2-yl)propan-2-one?
The InChIKey is MKBCXSNJGQKFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-8-5-10(6-9(2)12)13-11(3,4)7-8/h7,10H,5-6H2,1-4H3.
What are the key properties of 1-(4,6,6-trimethyl-2,3-dihydropyran-2-yl)propan-2-one?
1-(4,6,6-trimethyl-2,3-dihydropyran-2-yl)propan-2-one has a molecular weight of 182.26 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6,6-trimethyl-2,3-dihydropyran-2-yl)propan-2-one is sourced from PubChem (CID 10487684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).