2-methyl-4-(5-propan-2-yl-2-bicyclo[3.1.0]hexanyl)but-2-enal

C14H22O — CID 177163973

IUPAC2-methyl-4-(5-propan-2-yl-2-bicyclo[3.1.0]hexanyl)but-2-enal
SMILESCC(C=O)=CCC1CCC2(C(C)C)CC12
InChIInChI=1S/C14H22O/c1-10(2)14-7-6-12(13(14)8-14)5-4-11(3)9-15/h4,9-10,12-13H,5-8H2,1-3H3
InChIKeyONUYIXYAMSDYSL-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.59
Rot. Bonds4

About 2-methyl-4-(5-propan-2-yl-2-bicyclo[3.1.0]hexanyl)but-2-enal

2-methyl-4-(5-propan-2-yl-2-bicyclo[3.1.0]hexanyl)but-2-enal (PubChem CID 177163973) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 2-methyl-4-(5-propan-2-yl-2-bicyclo[3.1.0]hexanyl)but-2-enal.

Molecular Properties

Compound Name2-methyl-4-(5-propan-2-yl-2-bicyclo[3.1.0]hexanyl)but-2-enal
PubChem CID177163973
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name2-methyl-4-(5-propan-2-yl-2-bicyclo[3.1.0]hexanyl)but-2-enal
SMILESCC(C=O)=CCC1CCC2(C(C)C)CC12
InChIInChI=1S/C14H22O/c1-10(2)14-7-6-12(13(14)8-14)5-4-11(3)9-15/h4,9-10,12-13H,5-8H2,1-3H3
InChIKeyONUYIXYAMSDYSL-UHFFFAOYSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.59
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-[4-(3-methyl-4-oxobut-2-enyl)cyclohexyl]but-2-enal
CID 173408672
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,4S,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexane
CID 11983968
1-[(3S,4R)-3,4-dihydroxycyclopentyl]-3-[(1R,2S,5S)-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl]urea
CID 166299921
(E)-2-methyl-4-[(1S)-2,2,6-trimethylcyclohexyl]but-2-enal
CID 142322386
(E)-4-(4-aminocyclohexyl)-2-methylbut-2-enal;ethane
CID 144642365
(1S,5S)-4-methyl-1-[(2S)-6-methylhept-5-en-2-yl]bicyclo[3.1.0]hexane
CID 164667457
(E)-4-(5-amino-1,3-dioxan-2-yl)-2-methylbut-2-enal
CID 118656995
1-propan-2-yl-3-(trifluoromethyl)bicyclo[2.2.0]hexane
CID 166820569
(E)-4-(1,3-dioxan-2-yl)-2-methylbut-2-enal
CID 129254277
1-propan-2-yl-5-(6-propan-2-yl-2-bicyclo[4.1.0]heptanyl)bicyclo[4.1.0]heptane
CID 143295904

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(5-propan-2-yl-2-bicyclo[3.1.0]hexanyl)but-2-enal?
The IUPAC name of 2-methyl-4-(5-propan-2-yl-2-bicyclo[3.1.0]hexanyl)but-2-enal (CID 177163973) is 2-methyl-4-(5-propan-2-yl-2-bicyclo[3.1.0]hexanyl)but-2-enal.
What is the SMILES notation for 2-methyl-4-(5-propan-2-yl-2-bicyclo[3.1.0]hexanyl)but-2-enal?
The canonical SMILES for 2-methyl-4-(5-propan-2-yl-2-bicyclo[3.1.0]hexanyl)but-2-enal is CC(C=O)=CCC1CCC2(C(C)C)CC12.
What is the InChIKey of 2-methyl-4-(5-propan-2-yl-2-bicyclo[3.1.0]hexanyl)but-2-enal?
The InChIKey is ONUYIXYAMSDYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O/c1-10(2)14-7-6-12(13(14)8-14)5-4-11(3)9-15/h4,9-10,12-13H,5-8H2,1-3H3.
What are the key properties of 2-methyl-4-(5-propan-2-yl-2-bicyclo[3.1.0]hexanyl)but-2-enal?
2-methyl-4-(5-propan-2-yl-2-bicyclo[3.1.0]hexanyl)but-2-enal has a molecular weight of 206.33 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(5-propan-2-yl-2-bicyclo[3.1.0]hexanyl)but-2-enal is sourced from PubChem (CID 177163973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).