2-(1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl)prop-2-enal

C12H18O — CID 130035325

IUPAC2-(1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl)prop-2-enal
SMILESC=C(C=O)C1CC2CC2(C)C1(C)C
InChIInChI=1S/C12H18O/c1-8(7-13)10-5-9-6-12(9,4)11(10,2)3/h7,9-10H,1,5-6H2,2-4H3
InChIKeyBDZQGNDUBHLBQU-UHFFFAOYSA-N
MW178.27 g/mol
LogP2.81
Rot. Bonds2

About 2-(1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl)prop-2-enal

2-(1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl)prop-2-enal (PubChem CID 130035325) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 2-(1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl)prop-2-enal.

Molecular Properties

Compound Name2-(1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl)prop-2-enal
PubChem CID130035325
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name2-(1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl)prop-2-enal
SMILESC=C(C=O)C1CC2CC2(C)C1(C)C
InChIInChI=1S/C12H18O/c1-8(7-13)10-5-9-6-12(9,4)11(10,2)3/h7,9-10H,1,5-6H2,2-4H3
InChIKeyBDZQGNDUBHLBQU-UHFFFAOYSA-N
XLogP2.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.81
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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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl)prop-2-enal?
The IUPAC name of 2-(1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl)prop-2-enal (CID 130035325) is 2-(1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl)prop-2-enal.
What is the SMILES notation for 2-(1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl)prop-2-enal?
The canonical SMILES for 2-(1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl)prop-2-enal is C=C(C=O)C1CC2CC2(C)C1(C)C.
What is the InChIKey of 2-(1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl)prop-2-enal?
The InChIKey is BDZQGNDUBHLBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-8(7-13)10-5-9-6-12(9,4)11(10,2)3/h7,9-10H,1,5-6H2,2-4H3.
What are the key properties of 2-(1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl)prop-2-enal?
2-(1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl)prop-2-enal has a molecular weight of 178.27 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl)prop-2-enal is sourced from PubChem (CID 130035325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).