3-(2-methylpropoxy)-6-(3-oxobutyl)-6-prop-2-enylcyclohex-2-en-1-one

C17H26O3 — CID 139249588

IUPAC3-(2-methylpropoxy)-6-(3-oxobutyl)-6-prop-2-enylcyclohex-2-en-1-one
SMILESC=CCC1(CCC(C)=O)CCC(OCC(C)C)=CC1=O
InChIInChI=1S/C17H26O3/c1-5-8-17(9-6-14(4)18)10-7-15(11-16(17)19)20-12-13(2)3/h5,11,13H,1,6-10,12H2,2-4H3
InChIKeyZJMZHPCVMRQDHF-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.84
Rot. Bonds8

About 3-(2-methylpropoxy)-6-(3-oxobutyl)-6-prop-2-enylcyclohex-2-en-1-one

3-(2-methylpropoxy)-6-(3-oxobutyl)-6-prop-2-enylcyclohex-2-en-1-one (PubChem CID 139249588) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 3-(2-methylpropoxy)-6-(3-oxobutyl)-6-prop-2-enylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(2-methylpropoxy)-6-(3-oxobutyl)-6-prop-2-enylcyclohex-2-en-1-one
PubChem CID139249588
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name3-(2-methylpropoxy)-6-(3-oxobutyl)-6-prop-2-enylcyclohex-2-en-1-one
SMILESC=CCC1(CCC(C)=O)CCC(OCC(C)C)=CC1=O
InChIInChI=1S/C17H26O3/c1-5-8-17(9-6-14(4)18)10-7-15(11-16(17)19)20-12-13(2)3/h5,11,13H,1,6-10,12H2,2-4H3
InChIKeyZJMZHPCVMRQDHF-UHFFFAOYSA-N
XLogP3.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Cyclohexen-1-one, 5,5-dimethyl-3-(2-methylpropoxy)-
CID 558764
6-Butyl-3-methoxy-2-cyclohexen-1-one
CID 580988
5,5-Dimethyl-3-oxocyclohex-1-en-1-yl (9z,12z)-octadeca-9,12-dienoate
CID 129753445
3-Methoxy-5-pentyl-2-cyclohexen-1-one
CID 3017092
2-Cyclohexen-1-one, 4-butyl-3-methoxy-
CID 574101
3-Ethoxy-6-(3-methylbutyl)cyclohex-2-en-1-one
CID 10242233
2-Cyclohexen-1-one, 3-ethoxy-6-propyl-
CID 10352328
2-Isopropylidene-8-isopropoxy-10-methylspiro[4.5]dec-7-en-6-one
CID 23451695
3-[(1S)-4-oxo-1-prop-2-enylcyclohex-2-en-1-yl]propyl 2,2-dimethylpropanoate
CID 10660251
(7S)-7-methyl-7-(2-methylidenebut-3-enyl)-3-(2-methylpropoxy)cyclohept-2-en-1-one
CID 71492106
(6S)-6-methyl-3-(2-methylpropoxy)-6-prop-2-enylcyclohex-2-en-1-one
CID 122368403
Methyl 6,6-dimethyl-4-oxo-2-(undec-10-enoyl-oxy)cyclohex-2-ene-1-carboxylate
CID 129752876

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropoxy)-6-(3-oxobutyl)-6-prop-2-enylcyclohex-2-en-1-one?
The IUPAC name of 3-(2-methylpropoxy)-6-(3-oxobutyl)-6-prop-2-enylcyclohex-2-en-1-one (CID 139249588) is 3-(2-methylpropoxy)-6-(3-oxobutyl)-6-prop-2-enylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(2-methylpropoxy)-6-(3-oxobutyl)-6-prop-2-enylcyclohex-2-en-1-one?
The canonical SMILES for 3-(2-methylpropoxy)-6-(3-oxobutyl)-6-prop-2-enylcyclohex-2-en-1-one is C=CCC1(CCC(C)=O)CCC(OCC(C)C)=CC1=O.
What is the InChIKey of 3-(2-methylpropoxy)-6-(3-oxobutyl)-6-prop-2-enylcyclohex-2-en-1-one?
The InChIKey is ZJMZHPCVMRQDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-5-8-17(9-6-14(4)18)10-7-15(11-16(17)19)20-12-13(2)3/h5,11,13H,1,6-10,12H2,2-4H3.
What are the key properties of 3-(2-methylpropoxy)-6-(3-oxobutyl)-6-prop-2-enylcyclohex-2-en-1-one?
3-(2-methylpropoxy)-6-(3-oxobutyl)-6-prop-2-enylcyclohex-2-en-1-one has a molecular weight of 278.39 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropoxy)-6-(3-oxobutyl)-6-prop-2-enylcyclohex-2-en-1-one is sourced from PubChem (CID 139249588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).