4-[(2S)-6-methylhept-5-en-2-yl]benzaldehyde

C15H20O — CID 102063199

IUPAC4-[(2S)-6-methylhept-5-en-2-yl]benzaldehyde
SMILESCC(C)=CCC[C@H](C)c1ccc(C=O)cc1
InChIInChI=1S/C15H20O/c1-12(2)5-4-6-13(3)15-9-7-14(11-16)8-10-15/h5,7-11,13H,4,6H2,1-3H3/t13-/m0/s1
InChIKeyXVWGGKCJOXAGDW-ZDUSSCGKSA-N
MW216.32 g/mol
LogP4.35
Rot. Bonds5

About 4-[(2S)-6-methylhept-5-en-2-yl]benzaldehyde

4-[(2S)-6-methylhept-5-en-2-yl]benzaldehyde (PubChem CID 102063199) has the molecular formula C15H20O and a molecular weight of 216.32 g/mol. Its IUPAC name is 4-[(2S)-6-methylhept-5-en-2-yl]benzaldehyde.

Molecular Properties

Compound Name4-[(2S)-6-methylhept-5-en-2-yl]benzaldehyde
PubChem CID102063199
Molecular FormulaC15H20O
Molecular Weight216.32 g/mol
Exact Mass216.15
IUPAC Name4-[(2S)-6-methylhept-5-en-2-yl]benzaldehyde
SMILESCC(C)=CCC[C@H](C)c1ccc(C=O)cc1
InChIInChI=1S/C15H20O/c1-12(2)5-4-6-13(3)15-9-7-14(11-16)8-10-15/h5,7-11,13H,4,6H2,1-3H3/t13-/m0/s1
InChIKeyXVWGGKCJOXAGDW-ZDUSSCGKSA-N
XLogP4.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 54.35
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-6-methylhept-5-en-2-yl]benzaldehyde?
The IUPAC name of 4-[(2S)-6-methylhept-5-en-2-yl]benzaldehyde (CID 102063199) is 4-[(2S)-6-methylhept-5-en-2-yl]benzaldehyde.
What is the SMILES notation for 4-[(2S)-6-methylhept-5-en-2-yl]benzaldehyde?
The canonical SMILES for 4-[(2S)-6-methylhept-5-en-2-yl]benzaldehyde is CC(C)=CCC[C@H](C)c1ccc(C=O)cc1.
What is the InChIKey of 4-[(2S)-6-methylhept-5-en-2-yl]benzaldehyde?
The InChIKey is XVWGGKCJOXAGDW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20O/c1-12(2)5-4-6-13(3)15-9-7-14(11-16)8-10-15/h5,7-11,13H,4,6H2,1-3H3/t13-/m0/s1.
What are the key properties of 4-[(2S)-6-methylhept-5-en-2-yl]benzaldehyde?
4-[(2S)-6-methylhept-5-en-2-yl]benzaldehyde has a molecular weight of 216.32 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-6-methylhept-5-en-2-yl]benzaldehyde is sourced from PubChem (CID 102063199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).