(E)-5-[(1S,5S,6R)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpent-2-enal

C15H22O — CID 91747476

IUPAC(E)-5-[(1S,5S,6R)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpent-2-enal
SMILESCC1=CC[C@H]2C[C@@H]1[C@]2(C)CC/C=C(\C)C=O
InChIInChI=1S/C15H22O/c1-11(10-16)5-4-8-15(3)13-7-6-12(2)14(15)9-13/h5-6,10,13-14H,4,7-9H2,1-3H3/b11-5+/t13-,14-,15+/m0/s1
InChIKeyQWQJWQIDOZWIKY-MCKJQBSKSA-N
MW218.34 g/mol
LogP3.90
Rot. Bonds4

About (E)-5-[(1S,5S,6R)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpent-2-enal

(E)-5-[(1S,5S,6R)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpent-2-enal (PubChem CID 91747476) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (E)-5-[(1S,5S,6R)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpent-2-enal.

Molecular Properties

Compound Name(E)-5-[(1S,5S,6R)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpent-2-enal
PubChem CID91747476
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(E)-5-[(1S,5S,6R)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpent-2-enal
SMILESCC1=CC[C@H]2C[C@@H]1[C@]2(C)CC/C=C(\C)C=O
InChIInChI=1S/C15H22O/c1-11(10-16)5-4-8-15(3)13-7-6-12(2)14(15)9-13/h5-6,10,13-14H,4,7-9H2,1-3H3/b11-5+/t13-,14-,15+/m0/s1
InChIKeyQWQJWQIDOZWIKY-MCKJQBSKSA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.90
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 (E)-5-[(1S,5S,6R)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpent-2-enal?
The IUPAC name of (E)-5-[(1S,5S,6R)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpent-2-enal (CID 91747476) is (E)-5-[(1S,5S,6R)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpent-2-enal.
What is the SMILES notation for (E)-5-[(1S,5S,6R)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpent-2-enal?
The canonical SMILES for (E)-5-[(1S,5S,6R)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpent-2-enal is CC1=CC[C@H]2C[C@@H]1[C@]2(C)CC/C=C(\C)C=O.
What is the InChIKey of (E)-5-[(1S,5S,6R)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpent-2-enal?
The InChIKey is QWQJWQIDOZWIKY-MCKJQBSKSA-N. The full InChI is InChI=1S/C15H22O/c1-11(10-16)5-4-8-15(3)13-7-6-12(2)14(15)9-13/h5-6,10,13-14H,4,7-9H2,1-3H3/b11-5+/t13-,14-,15+/m0/s1.
What are the key properties of (E)-5-[(1S,5S,6R)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpent-2-enal?
(E)-5-[(1S,5S,6R)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpent-2-enal has a molecular weight of 218.34 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(1S,5S,6R)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpent-2-enal is sourced from PubChem (CID 91747476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).