3,5,5-trimethyl-2-propoxycyclohex-2-en-1-one

C12H20O2 — CID 68546940

IUPAC3,5,5-trimethyl-2-propoxycyclohex-2-en-1-one
SMILESCCCOC1=C(C)CC(C)(C)CC1=O
InChIInChI=1S/C12H20O2/c1-5-6-14-11-9(2)7-12(3,4)8-10(11)13/h5-8H2,1-4H3
InChIKeyCWOPIPRJHPYNRQ-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.08
Rot. Bonds3

About 3,5,5-trimethyl-2-propoxycyclohex-2-en-1-one

3,5,5-trimethyl-2-propoxycyclohex-2-en-1-one (PubChem CID 68546940) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 3,5,5-trimethyl-2-propoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name3,5,5-trimethyl-2-propoxycyclohex-2-en-1-one
PubChem CID68546940
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name3,5,5-trimethyl-2-propoxycyclohex-2-en-1-one
SMILESCCCOC1=C(C)CC(C)(C)CC1=O
InChIInChI=1S/C12H20O2/c1-5-6-14-11-9(2)7-12(3,4)8-10(11)13/h5-8H2,1-4H3
InChIKeyCWOPIPRJHPYNRQ-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Methoxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione
CID 38935
2,3-Dimethoxy-5-methyl-6-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione
CID 102527036
2-Cyclohexen-1-one, 2,6,6-trimethyl-3-(2-methylpropoxy)-
CID 10921765
(6S)-6-hexyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 25223926
(6S)-6-propyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 135055622
3-Ethoxy-2,6-dimethylcyclohex-2-en-1-one
CID 13600083
Epoxyisophorone
CID 129734183
3,5,5-Trimethyl-2-(1,1,2,2,3,3,4,4-octafluoropentoxy)cyclohex-2-en-1-one
CID 87491295
2,4,4-Trimethyl-6-oxocyclohex-1-en-1-yl acetate
CID 240397
3-Methoxy-2,6,6-trimethylcyclohex-2-en-1-one
CID 10855890
2-Methoxy-3,5,5-trimethyl-2-cyclohexenone
CID 11768958
2-Methoxy-3-methylcyclohex-2-en-1-one
CID 12678332

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-2-propoxycyclohex-2-en-1-one?
The IUPAC name of 3,5,5-trimethyl-2-propoxycyclohex-2-en-1-one (CID 68546940) is 3,5,5-trimethyl-2-propoxycyclohex-2-en-1-one.
What is the SMILES notation for 3,5,5-trimethyl-2-propoxycyclohex-2-en-1-one?
The canonical SMILES for 3,5,5-trimethyl-2-propoxycyclohex-2-en-1-one is CCCOC1=C(C)CC(C)(C)CC1=O.
What is the InChIKey of 3,5,5-trimethyl-2-propoxycyclohex-2-en-1-one?
The InChIKey is CWOPIPRJHPYNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-6-14-11-9(2)7-12(3,4)8-10(11)13/h5-8H2,1-4H3.
What are the key properties of 3,5,5-trimethyl-2-propoxycyclohex-2-en-1-one?
3,5,5-trimethyl-2-propoxycyclohex-2-en-1-one has a molecular weight of 196.29 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-2-propoxycyclohex-2-en-1-one is sourced from PubChem (CID 68546940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).