2-methyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)prop-2-enal

C14H22O — CID 76500407

IUPAC2-methyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)prop-2-enal
SMILESCC(C=O)=CC1CC2CC(C1C)C2(C)C
InChIInChI=1S/C14H22O/c1-9(8-15)5-11-6-12-7-13(10(11)2)14(12,3)4/h5,8,10-13H,6-7H2,1-4H3
InChIKeyZWJSNGNUYRTMIZ-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.45
Rot. Bonds2

About 2-methyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)prop-2-enal

2-methyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)prop-2-enal (PubChem CID 76500407) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 2-methyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)prop-2-enal.

Molecular Properties

Compound Name2-methyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)prop-2-enal
PubChem CID76500407
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name2-methyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)prop-2-enal
SMILESCC(C=O)=CC1CC2CC(C1C)C2(C)C
InChIInChI=1S/C14H22O/c1-9(8-15)5-11-6-12-7-13(10(11)2)14(12,3)4/h5,8,10-13H,6-7H2,1-4H3
InChIKeyZWJSNGNUYRTMIZ-UHFFFAOYSA-N
XLogP3.45
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 ≤ 53.45
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
2-methyl-4-[(1S,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]but-2-enal
CID 57080665
(1R,2R,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid
CID 90473657
2-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methylidene]cyclohexan-1-one
CID 71345096
(1S,2R,3R,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]heptane
CID 54037788
(1R,2S,3R,5R)-2,6,6-trimethyl-3-(3-methylbut-2-enyl)bicyclo[3.1.1]heptane
CID 57070071
(1R,2S,4S)-7,7-dimethylbicyclo[2.2.1]heptane-2-carbaldehyde
CID 45083752
(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
ethane;methane;bis(2,3,6,6-tetramethylbicyclo[3.1.1]heptane);yttrium
CID 157116099
(1S,2S,4S)-5,5-dimethylbicyclo[2.1.1]hexane-2-carboxylic acid
CID 98513301
[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]urea
CID 130949408
cis-(1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
CID 87498883

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)prop-2-enal?
The IUPAC name of 2-methyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)prop-2-enal (CID 76500407) is 2-methyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)prop-2-enal.
What is the SMILES notation for 2-methyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)prop-2-enal?
The canonical SMILES for 2-methyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)prop-2-enal is CC(C=O)=CC1CC2CC(C1C)C2(C)C.
What is the InChIKey of 2-methyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)prop-2-enal?
The InChIKey is ZWJSNGNUYRTMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O/c1-9(8-15)5-11-6-12-7-13(10(11)2)14(12,3)4/h5,8,10-13H,6-7H2,1-4H3.
What are the key properties of 2-methyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)prop-2-enal?
2-methyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)prop-2-enal has a molecular weight of 206.33 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)prop-2-enal is sourced from PubChem (CID 76500407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).