2-methyl-4-[(1S,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]but-2-enal

C15H24O — CID 57080665

IUPAC2-methyl-4-[(1S,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]but-2-enal
SMILESCC(C=O)=CC[C@@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C
InChIInChI=1S/C15H24O/c1-10(9-16)5-6-12-7-13-8-14(11(12)2)15(13,3)4/h5,9,11-14H,6-8H2,1-4H3/t11-,12-,13+,14+/m1/s1
InChIKeySPKARTUMLQZFTE-MQYQWHSLSA-N
MW220.36 g/mol
LogP3.84
Rot. Bonds3

About 2-methyl-4-[(1S,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]but-2-enal

2-methyl-4-[(1S,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]but-2-enal (PubChem CID 57080665) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is 2-methyl-4-[(1S,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]but-2-enal.

Molecular Properties

Compound Name2-methyl-4-[(1S,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]but-2-enal
PubChem CID57080665
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name2-methyl-4-[(1S,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]but-2-enal
SMILESCC(C=O)=CC[C@@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C
InChIInChI=1S/C15H24O/c1-10(9-16)5-6-12-7-13-8-14(11(12)2)15(13,3)4/h5,9,11-14H,6-8H2,1-4H3/t11-,12-,13+,14+/m1/s1
InChIKeySPKARTUMLQZFTE-MQYQWHSLSA-N
XLogP3.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 53.84
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'}

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Related Compounds

2-methyl-4-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]but-2-enal
CID 57214360
(1R,2S,3R,5R)-2,6,6-trimethyl-3-(3-methylbut-2-enyl)bicyclo[3.1.1]heptane
CID 57070071
2-methyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)prop-2-enal
CID 76500407
(1R,5R)-2,6,6-trimethyl-3-[[(1R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methyl]bicyclo[3.1.1]heptane
CID 158391246
[(1R,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methanamine
CID 124915343
2-methyl-1-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)pentan-3-one
CID 67892439
4-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)butan-2-ol
CID 45097192
2-methyl-4-[4-(3-methyl-4-oxobut-2-enyl)cyclohexyl]but-2-enal
CID 173408672
4-[(1R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]butane-1-sulfonic acid
CID 159281665
2-[(1R,2S,3R,5S)-3-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetaldehyde
CID 89350582
2-[(1R,5S)-3-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetaldehyde
CID 89350580
2-methyl-4-(5-propan-2-yl-2-bicyclo[3.1.0]hexanyl)but-2-enal
CID 177163973

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(1S,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]but-2-enal?
The IUPAC name of 2-methyl-4-[(1S,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]but-2-enal (CID 57080665) is 2-methyl-4-[(1S,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]but-2-enal.
What is the SMILES notation for 2-methyl-4-[(1S,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]but-2-enal?
The canonical SMILES for 2-methyl-4-[(1S,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]but-2-enal is CC(C=O)=CC[C@@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C.
What is the InChIKey of 2-methyl-4-[(1S,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]but-2-enal?
The InChIKey is SPKARTUMLQZFTE-MQYQWHSLSA-N. The full InChI is InChI=1S/C15H24O/c1-10(9-16)5-6-12-7-13-8-14(11(12)2)15(13,3)4/h5,9,11-14H,6-8H2,1-4H3/t11-,12-,13+,14+/m1/s1.
What are the key properties of 2-methyl-4-[(1S,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]but-2-enal?
2-methyl-4-[(1S,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]but-2-enal has a molecular weight of 220.36 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(1S,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]but-2-enal is sourced from PubChem (CID 57080665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).