(E)-4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylbut-3-en-2-one

C14H22O — CID 25155605

IUPAC(E)-4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylbut-3-en-2-one
SMILESC=C1CCCC(C)(C)[C@@H]1/C=C(\C)C(C)=O
InChIInChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h9,13H,1,6-8H2,2-5H3/b11-9+/t13-/m1/s1
InChIKeyYQUFLLFXOARBNW-YGNAEDSMSA-N
MW206.33 g/mol
LogP3.90
Rot. Bonds2

About (E)-4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylbut-3-en-2-one

(E)-4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylbut-3-en-2-one (PubChem CID 25155605) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is (E)-4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylbut-3-en-2-one
PubChem CID25155605
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name(E)-4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylbut-3-en-2-one
SMILESC=C1CCCC(C)(C)[C@@H]1/C=C(\C)C(C)=O
InChIInChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h9,13H,1,6-8H2,2-5H3/b11-9+/t13-/m1/s1
InChIKeyYQUFLLFXOARBNW-YGNAEDSMSA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.90
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

1,1-dimethyl-3-methylidene-2-[(1E,3E)-3-methylpenta-1,3-dienyl]cyclohexane
CID 169035035
4-[(E)-4-(2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-yl]sulfanyl-4-methylpentan-2-one
CID 150818218
2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]acetic acid
CID 130663138
(E)-1-(2,2-dimethyl-6-methylidenecyclohexyl)pent-2-en-1-one
CID 23338052
1-(2-ethyl-2-methyl-6-methylidenecyclohexyl)-2-methylbut-2-en-1-one
CID 57120529
(Z)-5-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-en-1-ol
CID 163006051
(1S,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulene-1-carboxylic acid
CID 102342706
propyl 2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate
CID 19833862
(2S)-2-[(3E,7E)-10-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,8-dimethyldeca-3,7-dienyl]-1,1-dimethyl-3-methylidenecyclohexane
CID 132559350
2-methyl-3-(2-methylidenecyclopentyl)prop-2-enoic acid
CID 152759780
(2Z,6Z)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dien-1-ol
CID 92530225
3-methyl-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one
CID 57323826

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylbut-3-en-2-one?
The IUPAC name of (E)-4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylbut-3-en-2-one (CID 25155605) is (E)-4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylbut-3-en-2-one.
What is the SMILES notation for (E)-4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylbut-3-en-2-one?
The canonical SMILES for (E)-4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylbut-3-en-2-one is C=C1CCCC(C)(C)[C@@H]1/C=C(\C)C(C)=O.
What is the InChIKey of (E)-4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylbut-3-en-2-one?
The InChIKey is YQUFLLFXOARBNW-YGNAEDSMSA-N. The full InChI is InChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h9,13H,1,6-8H2,2-5H3/b11-9+/t13-/m1/s1.
What are the key properties of (E)-4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylbut-3-en-2-one?
(E)-4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylbut-3-en-2-one has a molecular weight of 206.33 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylbut-3-en-2-one is sourced from PubChem (CID 25155605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).