(E,6S)-2-methyl-6-(4-methylphenyl)hept-2-enal

C15H20O — CID 10900058

IUPAC(E,6S)-2-methyl-6-(4-methylphenyl)hept-2-enal
SMILESC/C(C=O)=C\CC[C@H](C)c1ccc(C)cc1
InChIInChI=1S/C15H20O/c1-12-7-9-15(10-8-12)14(3)6-4-5-13(2)11-16/h5,7-11,14H,4,6H2,1-3H3/b13-5+/t14-/m0/s1
InChIKeyQCINNYOCRHJODG-GUVYXZIWSA-N
MW216.32 g/mol
LogP4.02
Rot. Bonds5

About (E,6S)-2-methyl-6-(4-methylphenyl)hept-2-enal

(E,6S)-2-methyl-6-(4-methylphenyl)hept-2-enal (PubChem CID 10900058) has the molecular formula C15H20O and a molecular weight of 216.32 g/mol. Its IUPAC name is (E,6S)-2-methyl-6-(4-methylphenyl)hept-2-enal.

Molecular Properties

Compound Name(E,6S)-2-methyl-6-(4-methylphenyl)hept-2-enal
PubChem CID10900058
Molecular FormulaC15H20O
Molecular Weight216.32 g/mol
Exact Mass216.15
IUPAC Name(E,6S)-2-methyl-6-(4-methylphenyl)hept-2-enal
SMILESC/C(C=O)=C\CC[C@H](C)c1ccc(C)cc1
InChIInChI=1S/C15H20O/c1-12-7-9-15(10-8-12)14(3)6-4-5-13(2)11-16/h5,7-11,14H,4,6H2,1-3H3/b13-5+/t14-/m0/s1
InChIKeyQCINNYOCRHJODG-GUVYXZIWSA-N
XLogP4.02
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 ≤ 54.02
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 (E,6S)-2-methyl-6-(4-methylphenyl)hept-2-enal?
The IUPAC name of (E,6S)-2-methyl-6-(4-methylphenyl)hept-2-enal (CID 10900058) is (E,6S)-2-methyl-6-(4-methylphenyl)hept-2-enal.
What is the SMILES notation for (E,6S)-2-methyl-6-(4-methylphenyl)hept-2-enal?
The canonical SMILES for (E,6S)-2-methyl-6-(4-methylphenyl)hept-2-enal is C/C(C=O)=C\CC[C@H](C)c1ccc(C)cc1.
What is the InChIKey of (E,6S)-2-methyl-6-(4-methylphenyl)hept-2-enal?
The InChIKey is QCINNYOCRHJODG-GUVYXZIWSA-N. The full InChI is InChI=1S/C15H20O/c1-12-7-9-15(10-8-12)14(3)6-4-5-13(2)11-16/h5,7-11,14H,4,6H2,1-3H3/b13-5+/t14-/m0/s1.
What are the key properties of (E,6S)-2-methyl-6-(4-methylphenyl)hept-2-enal?
(E,6S)-2-methyl-6-(4-methylphenyl)hept-2-enal has a molecular weight of 216.32 g/mol, XLogP of 4.02, 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-(4-methylphenyl)hept-2-enal is sourced from PubChem (CID 10900058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).