4-[(1S,3S,6R)-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-one

C14H24O — CID 155254907

IUPAC4-[(1S,3S,6R)-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-one
SMILESCC(=O)C=C[C@@H]1[C@H](C)CC[C@H](C)C1(C)C
InChIInChI=1S/C14H24O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h8-11,13H,6-7H2,1-5H3/t10-,11+,13-/m1/s1
InChIKeyZNWOKRUGFTXKDK-NTZNESFSSA-N
MW208.34 g/mol
LogP3.84
Rot. Bonds2

About 4-[(1S,3S,6R)-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-one

4-[(1S,3S,6R)-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-one (PubChem CID 155254907) has the molecular formula C14H24O and a molecular weight of 208.34 g/mol. Its IUPAC name is 4-[(1S,3S,6R)-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-one.

Molecular Properties

Compound Name4-[(1S,3S,6R)-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-one
PubChem CID155254907
Molecular FormulaC14H24O
Molecular Weight208.34 g/mol
Exact Mass208.18
IUPAC Name4-[(1S,3S,6R)-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-one
SMILESCC(=O)C=C[C@@H]1[C@H](C)CC[C@H](C)C1(C)C
InChIInChI=1S/C14H24O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h8-11,13H,6-7H2,1-5H3/t10-,11+,13-/m1/s1
InChIKeyZNWOKRUGFTXKDK-NTZNESFSSA-N
XLogP3.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.34
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[(1S,3S,6R)-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-one with MolForge

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Related Compounds

(E)-4-[(1R,3S,6R)-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-one
CID 102395529
4-[(1S)-2,2,6-trimethylcyclohexyl]but-3-en-2-one
CID 57031667
2,2,3,6-tetramethylcyclohexane-1-carbaldehyde
CID 18791057
cis-(1R,3R)-2,2-dimethyl-3-(3-oxobut-1-enyl)cyclopropane-1-carboxylic acid
CID 57004186
(E)-4-(4,4-dimethylcyclohexyl)but-3-en-2-one
CID 130596270
2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropane-1-carbonyl chloride
CID 88716019
4-[(1R,4S,6R)-4-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one
CID 162955034
4-(2,2,3,6-tetramethylcyclohex-3-en-1-yl)but-3-en-2-one
CID 57129952
(E)-1-[(3R,6R)-2,2,3,6-tetramethylcyclohexyl]but-2-en-1-one
CID 59304075
4-(2,6,6-trimethylcyclohex-3-en-1-yl)but-3-en-2-one
CID 156791196
(E)-3-(2,2,6-trimethylcyclohexyl)prop-2-enoic acid
CID 67805353
2-[(1R,3S)-2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropyl]acetonitrile
CID 7463116

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3S,6R)-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-one?
The IUPAC name of 4-[(1S,3S,6R)-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-one (CID 155254907) is 4-[(1S,3S,6R)-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-one.
What is the SMILES notation for 4-[(1S,3S,6R)-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-one?
The canonical SMILES for 4-[(1S,3S,6R)-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-one is CC(=O)C=C[C@@H]1[C@H](C)CC[C@H](C)C1(C)C.
What is the InChIKey of 4-[(1S,3S,6R)-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-one?
The InChIKey is ZNWOKRUGFTXKDK-NTZNESFSSA-N. The full InChI is InChI=1S/C14H24O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h8-11,13H,6-7H2,1-5H3/t10-,11+,13-/m1/s1.
What are the key properties of 4-[(1S,3S,6R)-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-one?
4-[(1S,3S,6R)-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-one has a molecular weight of 208.34 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3S,6R)-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-one is sourced from PubChem (CID 155254907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).