1-(4-tert-butylcyclohexa-2,4-dien-1-yl)oxypropan-2-one

C13H20O2 — CID 161241251

IUPAC1-(4-tert-butylcyclohexa-2,4-dien-1-yl)oxypropan-2-one
SMILESCC(=O)COC1C=CC(C(C)(C)C)=CC1
InChIInChI=1S/C13H20O2/c1-10(14)9-15-12-7-5-11(6-8-12)13(2,3)4/h5-7,12H,8-9H2,1-4H3
InChIKeyVAANFVQDRNWFIU-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.89
Rot. Bonds3

About 1-(4-tert-butylcyclohexa-2,4-dien-1-yl)oxypropan-2-one

1-(4-tert-butylcyclohexa-2,4-dien-1-yl)oxypropan-2-one (PubChem CID 161241251) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-(4-tert-butylcyclohexa-2,4-dien-1-yl)oxypropan-2-one.

Molecular Properties

Compound Name1-(4-tert-butylcyclohexa-2,4-dien-1-yl)oxypropan-2-one
PubChem CID161241251
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1-(4-tert-butylcyclohexa-2,4-dien-1-yl)oxypropan-2-one
SMILESCC(=O)COC1C=CC(C(C)(C)C)=CC1
InChIInChI=1S/C13H20O2/c1-10(14)9-15-12-7-5-11(6-8-12)13(2,3)4/h5-7,12H,8-9H2,1-4H3
InChIKeyVAANFVQDRNWFIU-UHFFFAOYSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-Tert-butylbenzene-6-id-1-yl)oxypropan-2-one;rhodium
CID 58700455
2-tert-butyl-6-methyl-2H-pyran-5-one
CID 66799576
1-(1,4,6-Trimethylcyclohexa-2,4-dien-1-yl)oxypropan-2-one
CID 68173482
3-(1,4-Dimethylcyclohexa-2,4-dien-1-yl)oxy-3-methylbutan-2-one
CID 70947564
2-(4-Tert-butylcyclohexa-2,4-dien-1-yl)oxyacetaldehyde
CID 88858216
1-(2-Ethylidenepent-3-enoxy)butan-2-one
CID 123845497
2-O-[(2R)-3,3-dimethylbutan-2-yl] 1-O-[(3-methylcyclohexa-1,5-dien-1-yl)methyl] oxalate
CID 135200904
(2S,6R)-6-methyl-2-[(2E)-3-methylpenta-2,4-dienyl]-2H-pyran-5-one
CID 139322380
1-(Cyclohexa-1,5-dien-1-ylmethoxy)propan-2-one
CID 142482257
Ethane;1-(4-ethyl-2-methylcyclohexa-2,4-dien-1-yl)oxypropan-2-one
CID 143343141
1-(2,6-Dimethylcyclohepta-2,4,6-trien-1-yl)oxypropan-2-one;ethane
CID 144338664
ethane;(4E)-4-ethenyl-3-propan-2-yloxyhepta-4,6-dien-2-one
CID 144482397

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylcyclohexa-2,4-dien-1-yl)oxypropan-2-one?
The IUPAC name of 1-(4-tert-butylcyclohexa-2,4-dien-1-yl)oxypropan-2-one (CID 161241251) is 1-(4-tert-butylcyclohexa-2,4-dien-1-yl)oxypropan-2-one.
What is the SMILES notation for 1-(4-tert-butylcyclohexa-2,4-dien-1-yl)oxypropan-2-one?
The canonical SMILES for 1-(4-tert-butylcyclohexa-2,4-dien-1-yl)oxypropan-2-one is CC(=O)COC1C=CC(C(C)(C)C)=CC1.
What is the InChIKey of 1-(4-tert-butylcyclohexa-2,4-dien-1-yl)oxypropan-2-one?
The InChIKey is VAANFVQDRNWFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-10(14)9-15-12-7-5-11(6-8-12)13(2,3)4/h5-7,12H,8-9H2,1-4H3.
What are the key properties of 1-(4-tert-butylcyclohexa-2,4-dien-1-yl)oxypropan-2-one?
1-(4-tert-butylcyclohexa-2,4-dien-1-yl)oxypropan-2-one has a molecular weight of 208.30 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylcyclohexa-2,4-dien-1-yl)oxypropan-2-one is sourced from PubChem (CID 161241251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).