3,5-dimethylcyclohex-2-en-1-one;ethane;pentane

C17H36O — CID 144844935

IUPAC3,5-dimethylcyclohex-2-en-1-one;ethane;pentane
SMILESCC.CC.CC1=CC(=O)CC(C)C1.CCCCC
InChIInChI=1S/C8H12O.C5H12.2C2H6/c1-6-3-7(2)5-8(9)4-6;1-3-5-4-2;2*1-2/h4,7H,3,5H2,1-2H3;3-5H2,1-2H3;2*1-2H3
InChIKeyQXCSVBATNGKZMQ-UHFFFAOYSA-N
MW256.47 g/mol
LogP6.18
Rot. Bonds2

About 3,5-dimethylcyclohex-2-en-1-one;ethane;pentane

3,5-dimethylcyclohex-2-en-1-one;ethane;pentane (PubChem CID 144844935) has the molecular formula C17H36O and a molecular weight of 256.47 g/mol. Its IUPAC name is 3,5-dimethylcyclohex-2-en-1-one;ethane;pentane.

Molecular Properties

Compound Name3,5-dimethylcyclohex-2-en-1-one;ethane;pentane
PubChem CID144844935
Molecular FormulaC17H36O
Molecular Weight256.47 g/mol
Exact Mass256.28
IUPAC Name3,5-dimethylcyclohex-2-en-1-one;ethane;pentane
SMILESCC.CC.CC1=CC(=O)CC(C)C1.CCCCC
InChIInChI=1S/C8H12O.C5H12.2C2H6/c1-6-3-7(2)5-8(9)4-6;1-3-5-4-2;2*1-2/h4,7H,3,5H2,1-2H3;3-5H2,1-2H3;2*1-2H3
InChIKeyQXCSVBATNGKZMQ-UHFFFAOYSA-N
XLogP6.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.47
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3,5-dimethylcyclohept-2-en-1-one
CID 170694473
(5R)-3-amino-5-methylcyclohex-2-en-1-one;ethane
CID 177361127
(5R)-3-(ethylamino)-5-methylcyclohex-2-en-1-one
CID 30033692
(2S)-6-methyl-2-tridecyl-2,3-dihydropyran-4-one
CID 163108678
(2R)-2-butoxy-6-methyl-2,3-dihydropyran-4-one
CID 14667618
butane;ethane;pentane;1,3,4-trimethylcyclohepta-1,3,5-triene
CID 176966621
5-methyl-3-(methylamino)cyclohex-2-en-1-one
CID 55287802
3-methyl-5-oxocyclohex-3-ene-1-carbaldehyde
CID 59746098
(2R)-4-methyl-2-pentyl-2,3-dihydropyran-6-one
CID 129405234
(4S)-3,4-dimethylcyclopent-2-en-1-one
CID 86310528
3-methyl-5-oxocyclohex-3-ene-1-carboxylic acid
CID 13053305
(2S)-6-methyl-2-nonyl-2,3-dihydro-1H-pyridin-4-one
CID 134861677

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethylcyclohex-2-en-1-one;ethane;pentane?
The IUPAC name of 3,5-dimethylcyclohex-2-en-1-one;ethane;pentane (CID 144844935) is 3,5-dimethylcyclohex-2-en-1-one;ethane;pentane.
What is the SMILES notation for 3,5-dimethylcyclohex-2-en-1-one;ethane;pentane?
The canonical SMILES for 3,5-dimethylcyclohex-2-en-1-one;ethane;pentane is CC.CC.CC1=CC(=O)CC(C)C1.CCCCC.
What is the InChIKey of 3,5-dimethylcyclohex-2-en-1-one;ethane;pentane?
The InChIKey is QXCSVBATNGKZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O.C5H12.2C2H6/c1-6-3-7(2)5-8(9)4-6;1-3-5-4-2;2*1-2/h4,7H,3,5H2,1-2H3;3-5H2,1-2H3;2*1-2H3.
What are the key properties of 3,5-dimethylcyclohex-2-en-1-one;ethane;pentane?
3,5-dimethylcyclohex-2-en-1-one;ethane;pentane has a molecular weight of 256.47 g/mol, XLogP of 6.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethylcyclohex-2-en-1-one;ethane;pentane is sourced from PubChem (CID 144844935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).