3-methyl-1-[(1S,5S)-2,2,5-trimethyl-6-methylidenecyclohexyl]but-2-en-1-one

C15H24O — CID 70589391

IUPAC3-methyl-1-[(1S,5S)-2,2,5-trimethyl-6-methylidenecyclohexyl]but-2-en-1-one
SMILESC=C1[C@@H](C(=O)C=C(C)C)C(C)(C)CC[C@@H]1C
InChIInChI=1S/C15H24O/c1-10(2)9-13(16)14-12(4)11(3)7-8-15(14,5)6/h9,11,14H,4,7-8H2,1-3,5-6H3/t11-,14-/m0/s1
InChIKeyUWQOFZQFISTERY-FZMZJTMJSA-N
MW220.36 g/mol
LogP4.15
Rot. Bonds2

About 3-methyl-1-[(1S,5S)-2,2,5-trimethyl-6-methylidenecyclohexyl]but-2-en-1-one

3-methyl-1-[(1S,5S)-2,2,5-trimethyl-6-methylidenecyclohexyl]but-2-en-1-one (PubChem CID 70589391) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is 3-methyl-1-[(1S,5S)-2,2,5-trimethyl-6-methylidenecyclohexyl]but-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-[(1S,5S)-2,2,5-trimethyl-6-methylidenecyclohexyl]but-2-en-1-one
PubChem CID70589391
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name3-methyl-1-[(1S,5S)-2,2,5-trimethyl-6-methylidenecyclohexyl]but-2-en-1-one
SMILESC=C1[C@@H](C(=O)C=C(C)C)C(C)(C)CC[C@@H]1C
InChIInChI=1S/C15H24O/c1-10(2)9-13(16)14-12(4)11(3)7-8-15(14,5)6/h9,11,14H,4,7-8H2,1-3,5-6H3/t11-,14-/m0/s1
InChIKeyUWQOFZQFISTERY-FZMZJTMJSA-N
XLogP4.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-(2,3,6,6-tetramethylcyclohexen-1-yl)but-2-en-1-one
CID 23338026
cis-(1S,5R)-2,2,5-trimethylcyclopentan-1-ol
CID 101036298
(4aS,6S,9aR)-2,6,9,9-tetramethyl-5-methylidene-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulene
CID 11241437
methyl 5-(6,8a-dimethyl-2,5-dimethylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enoate
CID 163040374
1-[1-(dimethylamino)-3-methylcyclohexyl]-3-methylbut-2-en-1-one
CID 79189501
4-(5-chloro-2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-one
CID 57031902
1-(6-bicyclo[3.1.0]hexanyl)-3-methylbut-2-en-1-one
CID 115780844
1,1,3-trimethyl-2-methylidenecyclopentane
CID 102022448
(E)-1-(2,2-dimethyl-6-methylidenecyclohexyl)pent-2-en-1-one
CID 23338052
3-methyl-1-[(1S,3R)-3-methylcyclohexyl]but-2-en-1-one
CID 89432660
(E)-1-[(1R,4R)-2,2,4-trimethyl-6-methylidenecyclohexyl]but-2-en-1-one
CID 70589398
(1R,2S,6S,8aS)-1-hydroxy-6,8a-dimethyl-5-methylidene-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2-dicarbaldehyde
CID 3001926

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(1S,5S)-2,2,5-trimethyl-6-methylidenecyclohexyl]but-2-en-1-one?
The IUPAC name of 3-methyl-1-[(1S,5S)-2,2,5-trimethyl-6-methylidenecyclohexyl]but-2-en-1-one (CID 70589391) is 3-methyl-1-[(1S,5S)-2,2,5-trimethyl-6-methylidenecyclohexyl]but-2-en-1-one.
What is the SMILES notation for 3-methyl-1-[(1S,5S)-2,2,5-trimethyl-6-methylidenecyclohexyl]but-2-en-1-one?
The canonical SMILES for 3-methyl-1-[(1S,5S)-2,2,5-trimethyl-6-methylidenecyclohexyl]but-2-en-1-one is C=C1[C@@H](C(=O)C=C(C)C)C(C)(C)CC[C@@H]1C.
What is the InChIKey of 3-methyl-1-[(1S,5S)-2,2,5-trimethyl-6-methylidenecyclohexyl]but-2-en-1-one?
The InChIKey is UWQOFZQFISTERY-FZMZJTMJSA-N. The full InChI is InChI=1S/C15H24O/c1-10(2)9-13(16)14-12(4)11(3)7-8-15(14,5)6/h9,11,14H,4,7-8H2,1-3,5-6H3/t11-,14-/m0/s1.
What are the key properties of 3-methyl-1-[(1S,5S)-2,2,5-trimethyl-6-methylidenecyclohexyl]but-2-en-1-one?
3-methyl-1-[(1S,5S)-2,2,5-trimethyl-6-methylidenecyclohexyl]but-2-en-1-one has a molecular weight of 220.36 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(1S,5S)-2,2,5-trimethyl-6-methylidenecyclohexyl]but-2-en-1-one is sourced from PubChem (CID 70589391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).