(E)-2,5,6-trimethylhept-4-enal

C10H18O — CID 6441136

IUPAC(E)-2,5,6-trimethylhept-4-enal
SMILESC/C(=C\CC(C)C=O)C(C)C
InChIInChI=1S/C10H18O/c1-8(2)10(4)6-5-9(3)7-11/h6-9H,5H2,1-4H3/b10-6+
InChIKeyXHOFTJRCBBQRFB-UXBLZVDNSA-N
MW154.25 g/mol
LogP2.81
Rot. Bonds4

About (E)-2,5,6-trimethylhept-4-enal

(E)-2,5,6-trimethylhept-4-enal (PubChem CID 6441136) has the molecular formula C10H18O and a molecular weight of 154.25 g/mol. Its IUPAC name is (E)-2,5,6-trimethylhept-4-enal.

Molecular Properties

Compound Name(E)-2,5,6-trimethylhept-4-enal
PubChem CID6441136
Molecular FormulaC10H18O
Molecular Weight154.25 g/mol
Exact Mass154.14
IUPAC Name(E)-2,5,6-trimethylhept-4-enal
SMILESC/C(=C\CC(C)C=O)C(C)C
InChIInChI=1S/C10H18O/c1-8(2)10(4)6-5-9(3)7-11/h6-9H,5H2,1-4H3/b10-6+
InChIKeyXHOFTJRCBBQRFB-UXBLZVDNSA-N
XLogP2.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.25
LogP ≤ 52.81
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 (E)-2,5,6-trimethylhept-4-enal?
The IUPAC name of (E)-2,5,6-trimethylhept-4-enal (CID 6441136) is (E)-2,5,6-trimethylhept-4-enal.
What is the SMILES notation for (E)-2,5,6-trimethylhept-4-enal?
The canonical SMILES for (E)-2,5,6-trimethylhept-4-enal is C/C(=C\CC(C)C=O)C(C)C.
What is the InChIKey of (E)-2,5,6-trimethylhept-4-enal?
The InChIKey is XHOFTJRCBBQRFB-UXBLZVDNSA-N. The full InChI is InChI=1S/C10H18O/c1-8(2)10(4)6-5-9(3)7-11/h6-9H,5H2,1-4H3/b10-6+.
What are the key properties of (E)-2,5,6-trimethylhept-4-enal?
(E)-2,5,6-trimethylhept-4-enal has a molecular weight of 154.25 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,5,6-trimethylhept-4-enal is sourced from PubChem (CID 6441136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).