(E,6S)-2-methyl-6-[(1R,5R)-4-methylidene-1-bicyclo[3.1.0]hexanyl]hept-2-enal

C15H22O — CID 162884223

IUPAC(E,6S)-2-methyl-6-[(1R,5R)-4-methylidene-1-bicyclo[3.1.0]hexanyl]hept-2-enal
SMILESC=C1CC[C@]2([C@@H](C)CC/C=C(\C)C=O)C[C@H]12
InChIInChI=1S/C15H22O/c1-11(10-16)5-4-6-13(3)15-8-7-12(2)14(15)9-15/h5,10,13-14H,2,4,6-9H2,1,3H3/b11-5+/t13-,14+,15+/m0/s1
InChIKeyTWUDXLKLEGEXDM-PPUYGKSJSA-N
MW218.34 g/mol
LogP3.90
Rot. Bonds5

About (E,6S)-2-methyl-6-[(1R,5R)-4-methylidene-1-bicyclo[3.1.0]hexanyl]hept-2-enal

(E,6S)-2-methyl-6-[(1R,5R)-4-methylidene-1-bicyclo[3.1.0]hexanyl]hept-2-enal (PubChem CID 162884223) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (E,6S)-2-methyl-6-[(1R,5R)-4-methylidene-1-bicyclo[3.1.0]hexanyl]hept-2-enal.

Molecular Properties

Compound Name(E,6S)-2-methyl-6-[(1R,5R)-4-methylidene-1-bicyclo[3.1.0]hexanyl]hept-2-enal
PubChem CID162884223
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(E,6S)-2-methyl-6-[(1R,5R)-4-methylidene-1-bicyclo[3.1.0]hexanyl]hept-2-enal
SMILESC=C1CC[C@]2([C@@H](C)CC/C=C(\C)C=O)C[C@H]12
InChIInChI=1S/C15H22O/c1-11(10-16)5-4-6-13(3)15-8-7-12(2)14(15)9-15/h5,10,13-14H,2,4,6-9H2,1,3H3/b11-5+/t13-,14+,15+/m0/s1
InChIKeyTWUDXLKLEGEXDM-PPUYGKSJSA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
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,6S)-2-methyl-6-[(1R,5R)-4-methylidene-1-bicyclo[3.1.0]hexanyl]hept-2-enal?
The IUPAC name of (E,6S)-2-methyl-6-[(1R,5R)-4-methylidene-1-bicyclo[3.1.0]hexanyl]hept-2-enal (CID 162884223) is (E,6S)-2-methyl-6-[(1R,5R)-4-methylidene-1-bicyclo[3.1.0]hexanyl]hept-2-enal.
What is the SMILES notation for (E,6S)-2-methyl-6-[(1R,5R)-4-methylidene-1-bicyclo[3.1.0]hexanyl]hept-2-enal?
The canonical SMILES for (E,6S)-2-methyl-6-[(1R,5R)-4-methylidene-1-bicyclo[3.1.0]hexanyl]hept-2-enal is C=C1CC[C@]2([C@@H](C)CC/C=C(\C)C=O)C[C@H]12.
What is the InChIKey of (E,6S)-2-methyl-6-[(1R,5R)-4-methylidene-1-bicyclo[3.1.0]hexanyl]hept-2-enal?
The InChIKey is TWUDXLKLEGEXDM-PPUYGKSJSA-N. The full InChI is InChI=1S/C15H22O/c1-11(10-16)5-4-6-13(3)15-8-7-12(2)14(15)9-15/h5,10,13-14H,2,4,6-9H2,1,3H3/b11-5+/t13-,14+,15+/m0/s1.
What are the key properties of (E,6S)-2-methyl-6-[(1R,5R)-4-methylidene-1-bicyclo[3.1.0]hexanyl]hept-2-enal?
(E,6S)-2-methyl-6-[(1R,5R)-4-methylidene-1-bicyclo[3.1.0]hexanyl]hept-2-enal has a molecular weight of 218.34 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S)-2-methyl-6-[(1R,5R)-4-methylidene-1-bicyclo[3.1.0]hexanyl]hept-2-enal is sourced from PubChem (CID 162884223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).