(2E)-2,6-dimethylhepta-2,5-dienal

C9H14O — CID 21416358

IUPAC(2E)-2,6-dimethylhepta-2,5-dienal
SMILESCC(C)=CC/C=C(\C)C=O
InChIInChI=1S/C9H14O/c1-8(2)5-4-6-9(3)7-10/h5-7H,4H2,1-3H3/b9-6+
InChIKeyVFEUNYPJZDTDLX-RMKNXTFCSA-N
MW138.21 g/mol
LogP2.49
Rot. Bonds3

About (2E)-2,6-dimethylhepta-2,5-dienal

(2E)-2,6-dimethylhepta-2,5-dienal (PubChem CID 21416358) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is (2E)-2,6-dimethylhepta-2,5-dienal.

Molecular Properties

Compound Name(2E)-2,6-dimethylhepta-2,5-dienal
PubChem CID21416358
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name(2E)-2,6-dimethylhepta-2,5-dienal
SMILESCC(C)=CC/C=C(\C)C=O
InChIInChI=1S/C9H14O/c1-8(2)5-4-6-9(3)7-10/h5-7H,4H2,1-3H3/b9-6+
InChIKeyVFEUNYPJZDTDLX-RMKNXTFCSA-N
XLogP2.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.49
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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Related Compounds

Citral
CID 638011
(E)-2-Pentenal
CID 5364752
Orange Oil
CID 62161
Farnesal
CID 68150
trans-2,cis-6-Nonadienal
CID 643731
Neral
CID 643779
trans-2-Methyl-2-butenal
CID 5321950
alpha-Sinensal
CID 5281534
beta-SINENSAL
CID 5281535
2-Ethyl-3-propylacrolein
CID 5354264
(E)-2-Methyl-2-pentenal
CID 5319754
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal
CID 5280598

Frequently Asked Questions

What is the IUPAC name of (2E)-2,6-dimethylhepta-2,5-dienal?
The IUPAC name of (2E)-2,6-dimethylhepta-2,5-dienal (CID 21416358) is (2E)-2,6-dimethylhepta-2,5-dienal.
What is the SMILES notation for (2E)-2,6-dimethylhepta-2,5-dienal?
The canonical SMILES for (2E)-2,6-dimethylhepta-2,5-dienal is CC(C)=CC/C=C(\C)C=O.
What is the InChIKey of (2E)-2,6-dimethylhepta-2,5-dienal?
The InChIKey is VFEUNYPJZDTDLX-RMKNXTFCSA-N. The full InChI is InChI=1S/C9H14O/c1-8(2)5-4-6-9(3)7-10/h5-7H,4H2,1-3H3/b9-6+.
What are the key properties of (2E)-2,6-dimethylhepta-2,5-dienal?
(2E)-2,6-dimethylhepta-2,5-dienal has a molecular weight of 138.21 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2,6-dimethylhepta-2,5-dienal is sourced from PubChem (CID 21416358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).