2,2-di(propan-2-yloxy)cyclohexan-1-one

C12H22O3 — CID 70147486

IUPAC2,2-di(propan-2-yloxy)cyclohexan-1-one
SMILESCC(C)OC1(OC(C)C)CCCCC1=O
InChIInChI=1S/C12H22O3/c1-9(2)14-12(15-10(3)4)8-6-5-7-11(12)13/h9-10H,5-8H2,1-4H3
InChIKeyYFMFAVHMGMVZRP-UHFFFAOYSA-N
MW214.31 g/mol
LogP2.68
Rot. Bonds4

About 2,2-di(propan-2-yloxy)cyclohexan-1-one

2,2-di(propan-2-yloxy)cyclohexan-1-one (PubChem CID 70147486) has the molecular formula C12H22O3 and a molecular weight of 214.31 g/mol. Its IUPAC name is 2,2-di(propan-2-yloxy)cyclohexan-1-one.

Molecular Properties

Compound Name2,2-di(propan-2-yloxy)cyclohexan-1-one
PubChem CID70147486
Molecular FormulaC12H22O3
Molecular Weight214.31 g/mol
Exact Mass214.16
IUPAC Name2,2-di(propan-2-yloxy)cyclohexan-1-one
SMILESCC(C)OC1(OC(C)C)CCCCC1=O
InChIInChI=1S/C12H22O3/c1-9(2)14-12(15-10(3)4)8-6-5-7-11(12)13/h9-10H,5-8H2,1-4H3
InChIKeyYFMFAVHMGMVZRP-UHFFFAOYSA-N
XLogP2.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-di(propan-2-yloxy)cyclohexan-1-one?
The IUPAC name of 2,2-di(propan-2-yloxy)cyclohexan-1-one (CID 70147486) is 2,2-di(propan-2-yloxy)cyclohexan-1-one.
What is the SMILES notation for 2,2-di(propan-2-yloxy)cyclohexan-1-one?
The canonical SMILES for 2,2-di(propan-2-yloxy)cyclohexan-1-one is CC(C)OC1(OC(C)C)CCCCC1=O.
What is the InChIKey of 2,2-di(propan-2-yloxy)cyclohexan-1-one?
The InChIKey is YFMFAVHMGMVZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-9(2)14-12(15-10(3)4)8-6-5-7-11(12)13/h9-10H,5-8H2,1-4H3.
What are the key properties of 2,2-di(propan-2-yloxy)cyclohexan-1-one?
2,2-di(propan-2-yloxy)cyclohexan-1-one has a molecular weight of 214.31 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-di(propan-2-yloxy)cyclohexan-1-one is sourced from PubChem (CID 70147486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).