(2Z)-2-(2-bicyclo[2.2.1]hept-5-enylmethylidene)butanal

C12H16O — CID 15103188

IUPAC(2Z)-2-(2-bicyclo[2.2.1]hept-5-enylmethylidene)butanal
SMILESCC/C(C=O)=C/C1CC2C=CC1C2
InChIInChI=1S/C12H16O/c1-2-9(8-13)5-12-7-10-3-4-11(12)6-10/h3-5,8,10-12H,2,6-7H2,1H3/b9-5-
InChIKeyITHIOGMYPOYWSQ-UITAMQMPSA-N
MW176.26 g/mol
LogP2.73
Rot. Bonds3

About (2Z)-2-(2-bicyclo[2.2.1]hept-5-enylmethylidene)butanal

(2Z)-2-(2-bicyclo[2.2.1]hept-5-enylmethylidene)butanal (PubChem CID 15103188) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is (2Z)-2-(2-bicyclo[2.2.1]hept-5-enylmethylidene)butanal.

Molecular Properties

Compound Name(2Z)-2-(2-bicyclo[2.2.1]hept-5-enylmethylidene)butanal
PubChem CID15103188
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name(2Z)-2-(2-bicyclo[2.2.1]hept-5-enylmethylidene)butanal
SMILESCC/C(C=O)=C/C1CC2C=CC1C2
InChIInChI=1S/C12H16O/c1-2-9(8-13)5-12-7-10-3-4-11(12)6-10/h3-5,8,10-12H,2,6-7H2,1H3/b9-5-
InChIKeyITHIOGMYPOYWSQ-UITAMQMPSA-N
XLogP2.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(2-bicyclo[2.2.1]hept-5-enylmethylidene)butanal?
The IUPAC name of (2Z)-2-(2-bicyclo[2.2.1]hept-5-enylmethylidene)butanal (CID 15103188) is (2Z)-2-(2-bicyclo[2.2.1]hept-5-enylmethylidene)butanal.
What is the SMILES notation for (2Z)-2-(2-bicyclo[2.2.1]hept-5-enylmethylidene)butanal?
The canonical SMILES for (2Z)-2-(2-bicyclo[2.2.1]hept-5-enylmethylidene)butanal is CC/C(C=O)=C/C1CC2C=CC1C2.
What is the InChIKey of (2Z)-2-(2-bicyclo[2.2.1]hept-5-enylmethylidene)butanal?
The InChIKey is ITHIOGMYPOYWSQ-UITAMQMPSA-N. The full InChI is InChI=1S/C12H16O/c1-2-9(8-13)5-12-7-10-3-4-11(12)6-10/h3-5,8,10-12H,2,6-7H2,1H3/b9-5-.
What are the key properties of (2Z)-2-(2-bicyclo[2.2.1]hept-5-enylmethylidene)butanal?
(2Z)-2-(2-bicyclo[2.2.1]hept-5-enylmethylidene)butanal has a molecular weight of 176.26 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(2-bicyclo[2.2.1]hept-5-enylmethylidene)butanal is sourced from PubChem (CID 15103188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).