(E)-2-methyl-4-[(1S)-2,2,6-trimethylcyclohexyl]but-2-enal

C14H24O — CID 142322386

IUPAC(E)-2-methyl-4-[(1S)-2,2,6-trimethylcyclohexyl]but-2-enal
SMILESC/C(C=O)=C\C[C@H]1C(C)CCCC1(C)C
InChIInChI=1S/C14H24O/c1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4/h7,10,12-13H,5-6,8-9H2,1-4H3/b11-7+/t12?,13-/m0/s1
InChIKeyXKIXDIAVSFQRIZ-QIGDZFGJSA-N
MW208.35 g/mol
LogP3.98
Rot. Bonds3

About (E)-2-methyl-4-[(1S)-2,2,6-trimethylcyclohexyl]but-2-enal

(E)-2-methyl-4-[(1S)-2,2,6-trimethylcyclohexyl]but-2-enal (PubChem CID 142322386) has the molecular formula C14H24O and a molecular weight of 208.35 g/mol. Its IUPAC name is (E)-2-methyl-4-[(1S)-2,2,6-trimethylcyclohexyl]but-2-enal.

Molecular Properties

Compound Name(E)-2-methyl-4-[(1S)-2,2,6-trimethylcyclohexyl]but-2-enal
PubChem CID142322386
Molecular FormulaC14H24O
Molecular Weight208.35 g/mol
Exact Mass208.18
IUPAC Name(E)-2-methyl-4-[(1S)-2,2,6-trimethylcyclohexyl]but-2-enal
SMILESC/C(C=O)=C\C[C@H]1C(C)CCCC1(C)C
InChIInChI=1S/C14H24O/c1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4/h7,10,12-13H,5-6,8-9H2,1-4H3/b11-7+/t12?,13-/m0/s1
InChIKeyXKIXDIAVSFQRIZ-QIGDZFGJSA-N
XLogP3.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-2-methyl-4-[(1S)-2,2,6-trimethylcyclohexyl]but-2-enal with MolForge

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Related Compounds

cis-(2S,3R)-2-[(E)-but-2-enyl]-1,1,3-trimethylcyclohexane
CID 173431731
1,3-dimethyl-2-(3-methylbut-2-enyl)cyclohexane-1-carboxylic acid
CID 67990675
2,5,5,8a-tetramethyl-1-[(Z)-3-methylpent-2-enyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 145155251
2-methyl-4-[4-(3-methyl-4-oxobut-2-enyl)cyclohexyl]but-2-enal
CID 173408672
[(1R,6S)-2,2,6-trimethylcyclohexyl]methanesulfonyl fluoride
CID 54229539
propan-1-ol;1,1,3-trimethyl-2-propylcyclohexane
CID 67220237
2-but-3-enyl-1,1,3-trimethylcyclohexane
CID 91050583
2-methyl-4-(1,2,2-trimethylcyclopentyl)but-2-enal
CID 140878858
(Z)-5-[(1R,2R,4aR,8aR)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 124521290
(E)-4-(1,3-dioxan-2-yl)-2-methylbut-2-enal
CID 129254277
4-[(1S,2R,6R)-2-ethyl-2,6-dimethylcyclohexyl]butan-2-one
CID 125485341
2-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)acetamide
CID 144565970

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-4-[(1S)-2,2,6-trimethylcyclohexyl]but-2-enal?
The IUPAC name of (E)-2-methyl-4-[(1S)-2,2,6-trimethylcyclohexyl]but-2-enal (CID 142322386) is (E)-2-methyl-4-[(1S)-2,2,6-trimethylcyclohexyl]but-2-enal.
What is the SMILES notation for (E)-2-methyl-4-[(1S)-2,2,6-trimethylcyclohexyl]but-2-enal?
The canonical SMILES for (E)-2-methyl-4-[(1S)-2,2,6-trimethylcyclohexyl]but-2-enal is C/C(C=O)=C\C[C@H]1C(C)CCCC1(C)C.
What is the InChIKey of (E)-2-methyl-4-[(1S)-2,2,6-trimethylcyclohexyl]but-2-enal?
The InChIKey is XKIXDIAVSFQRIZ-QIGDZFGJSA-N. The full InChI is InChI=1S/C14H24O/c1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4/h7,10,12-13H,5-6,8-9H2,1-4H3/b11-7+/t12?,13-/m0/s1.
What are the key properties of (E)-2-methyl-4-[(1S)-2,2,6-trimethylcyclohexyl]but-2-enal?
(E)-2-methyl-4-[(1S)-2,2,6-trimethylcyclohexyl]but-2-enal has a molecular weight of 208.35 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-4-[(1S)-2,2,6-trimethylcyclohexyl]but-2-enal is sourced from PubChem (CID 142322386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).