4-tert-butyl-6-propan-2-yl-3,4-dihydropyran-2-one

C12H20O2 — CID 15015044

IUPAC4-tert-butyl-6-propan-2-yl-3,4-dihydropyran-2-one
SMILESCC(C)C1=CC(C(C)(C)C)CC(=O)O1
InChIInChI=1S/C12H20O2/c1-8(2)10-6-9(12(3,4)5)7-11(13)14-10/h6,8-9H,7H2,1-5H3
InChIKeyRFEPAMWNNKAXJQ-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.14
Rot. Bonds1

About 4-tert-butyl-6-propan-2-yl-3,4-dihydropyran-2-one

4-tert-butyl-6-propan-2-yl-3,4-dihydropyran-2-one (PubChem CID 15015044) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 4-tert-butyl-6-propan-2-yl-3,4-dihydropyran-2-one.

Molecular Properties

Compound Name4-tert-butyl-6-propan-2-yl-3,4-dihydropyran-2-one
PubChem CID15015044
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name4-tert-butyl-6-propan-2-yl-3,4-dihydropyran-2-one
SMILESCC(C)C1=CC(C(C)(C)C)CC(=O)O1
InChIInChI=1S/C12H20O2/c1-8(2)10-6-9(12(3,4)5)7-11(13)14-10/h6,8-9H,7H2,1-5H3
InChIKeyRFEPAMWNNKAXJQ-UHFFFAOYSA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester
CID 12082921
(1R,6S)-4,7,7-Trimethyl-3-oxabicyclo(4.1.0)hept-4-en-2-one
CID 11789393
4-Tert-butylcyclohex-1-en-1-yl acetate
CID 289874
Methyl trans-2,6,6-trimethyl-3-cyclohexene-1-carboxylate
CID 12082923
4,7,7-Trimethyl-3-oxabicyclo[4.1.0]hept-4-EN-2-one
CID 13228609
(1R)-4,7,7-Trimethyl-3-oxabicyclo[4.1.0]hept-4-en-2-one
CID 70510041
3-(1',2'-Epoxypropyloxy)-5,5-dimethyl-cyclohex-2-en-1-one
CID 12454356
1-Cyclohexen-1-ol, 4-tert-butyl-, hexanoate
CID 144388
methyl (1R,2S)-2,6,6-trimethylcyclohex-3-ene-1-carboxylate
CID 12082924
Tert-butyl 3-(2-fluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 139939005
3,3-Dimethylcyclohex-6-en-1-yl acetate
CID 6428747
CID 545236
CID 545236

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-propan-2-yl-3,4-dihydropyran-2-one?
The IUPAC name of 4-tert-butyl-6-propan-2-yl-3,4-dihydropyran-2-one (CID 15015044) is 4-tert-butyl-6-propan-2-yl-3,4-dihydropyran-2-one.
What is the SMILES notation for 4-tert-butyl-6-propan-2-yl-3,4-dihydropyran-2-one?
The canonical SMILES for 4-tert-butyl-6-propan-2-yl-3,4-dihydropyran-2-one is CC(C)C1=CC(C(C)(C)C)CC(=O)O1.
What is the InChIKey of 4-tert-butyl-6-propan-2-yl-3,4-dihydropyran-2-one?
The InChIKey is RFEPAMWNNKAXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-8(2)10-6-9(12(3,4)5)7-11(13)14-10/h6,8-9H,7H2,1-5H3.
What are the key properties of 4-tert-butyl-6-propan-2-yl-3,4-dihydropyran-2-one?
4-tert-butyl-6-propan-2-yl-3,4-dihydropyran-2-one has a molecular weight of 196.29 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-propan-2-yl-3,4-dihydropyran-2-one is sourced from PubChem (CID 15015044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).