1-[(1R,5Z,9S,10S)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]-4-methylpent-3-en-1-one

C20H30O — CID 23643137

IUPAC1-[(1R,5Z,9S,10S)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]-4-methylpent-3-en-1-one
SMILESC=C1CC/C=C(/C)CC[C@H]2[C@H]1C[C@]2(C)C(=O)CC=C(C)C
InChIInChI=1S/C20H30O/c1-14(2)9-12-19(21)20(5)13-17-16(4)8-6-7-15(3)10-11-18(17)20/h7,9,17-18H,4,6,8,10-13H2,1-3,5H3/b15-7-/t17-,18-,20-/m0/s1
InChIKeyYRSZRXAWRABNPZ-MBLAXVKQSA-N
MW286.46 g/mol
LogP5.63
Rot. Bonds3

About 1-[(1R,5Z,9S,10S)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]-4-methylpent-3-en-1-one

1-[(1R,5Z,9S,10S)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]-4-methylpent-3-en-1-one (PubChem CID 23643137) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is 1-[(1R,5Z,9S,10S)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]-4-methylpent-3-en-1-one.

Molecular Properties

Compound Name1-[(1R,5Z,9S,10S)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]-4-methylpent-3-en-1-one
PubChem CID23643137
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name1-[(1R,5Z,9S,10S)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]-4-methylpent-3-en-1-one
SMILESC=C1CC/C=C(/C)CC[C@H]2[C@H]1C[C@]2(C)C(=O)CC=C(C)C
InChIInChI=1S/C20H30O/c1-14(2)9-12-19(21)20(5)13-17-16(4)8-6-7-15(3)10-11-18(17)20/h7,9,17-18H,4,6,8,10-13H2,1-3,5H3/b15-7-/t17-,18-,20-/m0/s1
InChIKeyYRSZRXAWRABNPZ-MBLAXVKQSA-N
XLogP5.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(1R,5Z,9S,10S)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]-4-methylpent-3-en-1-one with MolForge

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Related Compounds

Tetrahydro-pseudo-ionone
CID 102604
alpha-Damascone
CID 520506
Dihydro-alpha-ionone
CID 35821
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CID 44079
1,4,4,7a-Tetramethyl-1,4,5,7a-tetrahydro-2H-inden-2-one
CID 85517881
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
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
4-((1R)-2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-butanone
CID 12858404

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5Z,9S,10S)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]-4-methylpent-3-en-1-one?
The IUPAC name of 1-[(1R,5Z,9S,10S)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]-4-methylpent-3-en-1-one (CID 23643137) is 1-[(1R,5Z,9S,10S)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]-4-methylpent-3-en-1-one.
What is the SMILES notation for 1-[(1R,5Z,9S,10S)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]-4-methylpent-3-en-1-one?
The canonical SMILES for 1-[(1R,5Z,9S,10S)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]-4-methylpent-3-en-1-one is C=C1CC/C=C(/C)CC[C@H]2[C@H]1C[C@]2(C)C(=O)CC=C(C)C.
What is the InChIKey of 1-[(1R,5Z,9S,10S)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]-4-methylpent-3-en-1-one?
The InChIKey is YRSZRXAWRABNPZ-MBLAXVKQSA-N. The full InChI is InChI=1S/C20H30O/c1-14(2)9-12-19(21)20(5)13-17-16(4)8-6-7-15(3)10-11-18(17)20/h7,9,17-18H,4,6,8,10-13H2,1-3,5H3/b15-7-/t17-,18-,20-/m0/s1.
What are the key properties of 1-[(1R,5Z,9S,10S)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]-4-methylpent-3-en-1-one?
1-[(1R,5Z,9S,10S)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]-4-methylpent-3-en-1-one has a molecular weight of 286.46 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5Z,9S,10S)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]-4-methylpent-3-en-1-one is sourced from PubChem (CID 23643137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).