(E)-4-methyl-1-[(1R,2S)-1-methyl-2-propan-2-ylcyclobutyl]non-4-ene-1,8-dione

C18H30O2 — CID 23426353

IUPAC(E)-4-methyl-1-[(1R,2S)-1-methyl-2-propan-2-ylcyclobutyl]non-4-ene-1,8-dione
SMILESCC(=O)CC/C=C(\C)CCC(=O)[C@]1(C)CC[C@H]1C(C)C
InChIInChI=1S/C18H30O2/c1-13(2)16-11-12-18(16,5)17(20)10-9-14(3)7-6-8-15(4)19/h7,13,16H,6,8-12H2,1-5H3/b14-7+/t16-,18+/m0/s1
InChIKeyIGJMOONLKHMHNY-AFMAJOOXSA-N
MW278.44 g/mol
LogP4.72
Rot. Bonds8

About (E)-4-methyl-1-[(1R,2S)-1-methyl-2-propan-2-ylcyclobutyl]non-4-ene-1,8-dione

(E)-4-methyl-1-[(1R,2S)-1-methyl-2-propan-2-ylcyclobutyl]non-4-ene-1,8-dione (PubChem CID 23426353) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is (E)-4-methyl-1-[(1R,2S)-1-methyl-2-propan-2-ylcyclobutyl]non-4-ene-1,8-dione.

Molecular Properties

Compound Name(E)-4-methyl-1-[(1R,2S)-1-methyl-2-propan-2-ylcyclobutyl]non-4-ene-1,8-dione
PubChem CID23426353
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name(E)-4-methyl-1-[(1R,2S)-1-methyl-2-propan-2-ylcyclobutyl]non-4-ene-1,8-dione
SMILESCC(=O)CC/C=C(\C)CCC(=O)[C@]1(C)CC[C@H]1C(C)C
InChIInChI=1S/C18H30O2/c1-13(2)16-11-12-18(16,5)17(20)10-9-14(3)7-6-8-15(4)19/h7,13,16H,6,8-12H2,1-5H3/b14-7+/t16-,18+/m0/s1
InChIKeyIGJMOONLKHMHNY-AFMAJOOXSA-N
XLogP4.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4-methyl-1-[(1R,2S)-1-methyl-2-propan-2-ylcyclobutyl]non-4-ene-1,8-dione with MolForge

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Related Compounds

Tetrahydro-pseudo-ionone
CID 102604
alpha-Damascone
CID 520506
Dihydro-alpha-ionone
CID 35821
Ethanone, 1-(4,7,7-trimethylbicyclo[4.1.0]hept-4-en-3-yl)-
CID 44079
Bicyclo[7.2.0]undecan-5-one, 6,10,10-trimethyl-2-methylene-
CID 4552810
1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-pentanone
CID 109420
(3S,10S)-3-Isopropyl-6,10-Dimethylcyclodec-6-Ene-1,4-Dione
CID 6441391
1-(2,3,8,8-Tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl)ethanone
CID 109193
1-(2,4-Dimethyl-3-cyclohexenyl)-2,2-dimethylpropan-1-one
CID 112185
Spiro[5.5]undec-8-en-1-one, 2,2,7,9-tetramethyl-
CID 10398572
1-[1,6-Dimethyl-4-(4-methyl-3-penten-1-yl)-3-cyclohexen-1-yl]ethanone
CID 93686
Germacr-1(10)-ene-5,8-dione
CID 5362828

Frequently Asked Questions

What is the IUPAC name of (E)-4-methyl-1-[(1R,2S)-1-methyl-2-propan-2-ylcyclobutyl]non-4-ene-1,8-dione?
The IUPAC name of (E)-4-methyl-1-[(1R,2S)-1-methyl-2-propan-2-ylcyclobutyl]non-4-ene-1,8-dione (CID 23426353) is (E)-4-methyl-1-[(1R,2S)-1-methyl-2-propan-2-ylcyclobutyl]non-4-ene-1,8-dione.
What is the SMILES notation for (E)-4-methyl-1-[(1R,2S)-1-methyl-2-propan-2-ylcyclobutyl]non-4-ene-1,8-dione?
The canonical SMILES for (E)-4-methyl-1-[(1R,2S)-1-methyl-2-propan-2-ylcyclobutyl]non-4-ene-1,8-dione is CC(=O)CC/C=C(\C)CCC(=O)[C@]1(C)CC[C@H]1C(C)C.
What is the InChIKey of (E)-4-methyl-1-[(1R,2S)-1-methyl-2-propan-2-ylcyclobutyl]non-4-ene-1,8-dione?
The InChIKey is IGJMOONLKHMHNY-AFMAJOOXSA-N. The full InChI is InChI=1S/C18H30O2/c1-13(2)16-11-12-18(16,5)17(20)10-9-14(3)7-6-8-15(4)19/h7,13,16H,6,8-12H2,1-5H3/b14-7+/t16-,18+/m0/s1.
What are the key properties of (E)-4-methyl-1-[(1R,2S)-1-methyl-2-propan-2-ylcyclobutyl]non-4-ene-1,8-dione?
(E)-4-methyl-1-[(1R,2S)-1-methyl-2-propan-2-ylcyclobutyl]non-4-ene-1,8-dione has a molecular weight of 278.44 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methyl-1-[(1R,2S)-1-methyl-2-propan-2-ylcyclobutyl]non-4-ene-1,8-dione is sourced from PubChem (CID 23426353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).