4-(2,5,6,6-tetramethylcyclohexen-1-yl)butan-2-one;(E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one;4-(2,2,3-trimethyl-6-methylidenecyclohexyl)butan-2-one

C42H70O3 — CID 162061519

IUPAC4-(2,5,6,6-tetramethylcyclohexen-1-yl)butan-2-one;(E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one;4-(2,2,3-trimethyl-6-methylidenecyclohexyl)butan-2-one
SMILESC=C1CCC(C)C(C)(C)C1CCC(C)=O.CC(=O)/C=C/C1C(C)=CCC(C)C1(C)C.CC(=O)CCC1=C(C)CCC(C)C1(C)C
InChIInChI=1S/2C14H24O.C14H22O/c3*1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h11H,6-9H2,1-5H3;11,13H,1,6-9H2,2-5H3;6,8-9,11,13H,7H2,1-5H3/b;;9-8+
InChIKeyYZXDHXRHJHKRFF-AKKYVECQSA-N
MW623.02 g/mol
LogP11.87
Rot. Bonds8

About 4-(2,5,6,6-tetramethylcyclohexen-1-yl)butan-2-one;(E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one;4-(2,2,3-trimethyl-6-methylidenecyclohexyl)butan-2-one

4-(2,5,6,6-tetramethylcyclohexen-1-yl)butan-2-one;(E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one;4-(2,2,3-trimethyl-6-methylidenecyclohexyl)butan-2-one (PubChem CID 162061519) has the molecular formula C42H70O3 and a molecular weight of 623.02 g/mol. Its IUPAC name is 4-(2,5,6,6-tetramethylcyclohexen-1-yl)butan-2-one;(E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one;4-(2,2,3-trimethyl-6-methylidenecyclohexyl)butan-2-one.

Molecular Properties

Compound Name4-(2,5,6,6-tetramethylcyclohexen-1-yl)butan-2-one;(E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one;4-(2,2,3-trimethyl-6-methylidenecyclohexyl)butan-2-one
PubChem CID162061519
Molecular FormulaC42H70O3
Molecular Weight623.02 g/mol
Exact Mass622.53
IUPAC Name4-(2,5,6,6-tetramethylcyclohexen-1-yl)butan-2-one;(E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one;4-(2,2,3-trimethyl-6-methylidenecyclohexyl)butan-2-one
SMILESC=C1CCC(C)C(C)(C)C1CCC(C)=O.CC(=O)/C=C/C1C(C)=CCC(C)C1(C)C.CC(=O)CCC1=C(C)CCC(C)C1(C)C
InChIInChI=1S/2C14H24O.C14H22O/c3*1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h11H,6-9H2,1-5H3;11,13H,1,6-9H2,2-5H3;6,8-9,11,13H,7H2,1-5H3/b;;9-8+
InChIKeyYZXDHXRHJHKRFF-AKKYVECQSA-N
XLogP11.87
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.02
LogP ≤ 511.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2,5,6,6-tetramethylcyclohexen-1-yl)butan-2-one;(E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one;4-(2,2,3-trimethyl-6-methylidenecyclohexyl)butan-2-one with MolForge

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Related Compounds

1-(2,2,3-trimethyl-6-methylidenecyclohexyl)propan-2-one
CID 86124807
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;4-(2,2,3-trimethyl-6-methylidenecyclohexyl)but-3-en-2-one
CID 70410107
3-methyl-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one
CID 57323826
6-[(E)-but-1-enyl]-1,4,5,5-tetramethylcyclohexene
CID 170315816
4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-ol
CID 54186290
(E)-2-methyl-1-(2,5,6,6-tetramethylcyclohexen-1-yl)but-2-en-1-one
CID 23338039
1,4,5,5-tetramethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
CID 175976636
4-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-one
CID 101282025
(2R,3R,4R,5R)-6-[(Z)-3-methyl-5-[(5S)-2,5,6,6-tetramethylcyclohexen-1-yl]pent-2-enoxy]hexane-1,2,3,4,5-pentol
CID 38359161
(2Z)-2-[(2R,3S)-4-hydroxy-3-(hydroxymethyl)-2-(3-hydroxypropyl)-4-methyl-3-[(3Z,5E)-4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hexa-3,5-dienyl]cyclohexylidene]propanal
CID 11755178
(1S,2S,3R,4Z)-2-(hydroxymethyl)-3-(3-hydroxypropyl)-4-(1-methoxyethylidene)-1-methyl-2-[(3E,5E)-4-methyl-6-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]hexa-3,5-dienyl]cyclohexan-1-ol
CID 58460098
4-(2,2,3,6-tetramethylcyclohex-3-en-1-yl)but-3-en-2-one
CID 57129952

Frequently Asked Questions

What is the IUPAC name of 4-(2,5,6,6-tetramethylcyclohexen-1-yl)butan-2-one;(E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one;4-(2,2,3-trimethyl-6-methylidenecyclohexyl)butan-2-one?
The IUPAC name of 4-(2,5,6,6-tetramethylcyclohexen-1-yl)butan-2-one;(E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one;4-(2,2,3-trimethyl-6-methylidenecyclohexyl)butan-2-one (CID 162061519) is 4-(2,5,6,6-tetramethylcyclohexen-1-yl)butan-2-one;(E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one;4-(2,2,3-trimethyl-6-methylidenecyclohexyl)butan-2-one.
What is the SMILES notation for 4-(2,5,6,6-tetramethylcyclohexen-1-yl)butan-2-one;(E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one;4-(2,2,3-trimethyl-6-methylidenecyclohexyl)butan-2-one?
The canonical SMILES for 4-(2,5,6,6-tetramethylcyclohexen-1-yl)butan-2-one;(E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one;4-(2,2,3-trimethyl-6-methylidenecyclohexyl)butan-2-one is C=C1CCC(C)C(C)(C)C1CCC(C)=O.CC(=O)/C=C/C1C(C)=CCC(C)C1(C)C.CC(=O)CCC1=C(C)CCC(C)C1(C)C.
What is the InChIKey of 4-(2,5,6,6-tetramethylcyclohexen-1-yl)butan-2-one;(E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one;4-(2,2,3-trimethyl-6-methylidenecyclohexyl)butan-2-one?
The InChIKey is YZXDHXRHJHKRFF-AKKYVECQSA-N. The full InChI is InChI=1S/2C14H24O.C14H22O/c3*1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h11H,6-9H2,1-5H3;11,13H,1,6-9H2,2-5H3;6,8-9,11,13H,7H2,1-5H3/b;;9-8+.
What are the key properties of 4-(2,5,6,6-tetramethylcyclohexen-1-yl)butan-2-one;(E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one;4-(2,2,3-trimethyl-6-methylidenecyclohexyl)butan-2-one?
4-(2,5,6,6-tetramethylcyclohexen-1-yl)butan-2-one;(E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one;4-(2,2,3-trimethyl-6-methylidenecyclohexyl)butan-2-one has a molecular weight of 623.02 g/mol, XLogP of 11.87, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5,6,6-tetramethylcyclohexen-1-yl)butan-2-one;(E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one;4-(2,2,3-trimethyl-6-methylidenecyclohexyl)butan-2-one is sourced from PubChem (CID 162061519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).