(4E,6E)-4-methyl-7-prop-2-enoxynona-4,6,8-trienal

C13H18O2 — CID 162429943

IUPAC(4E,6E)-4-methyl-7-prop-2-enoxynona-4,6,8-trienal
SMILESC=CCO/C(C=C)=C/C=C(\C)CCC=O
InChIInChI=1S/C13H18O2/c1-4-11-15-13(5-2)9-8-12(3)7-6-10-14/h4-5,8-10H,1-2,6-7,11H2,3H3/b12-8+,13-9+
InChIKeyGRVBIEHQMJTFOU-QHKWOANTSA-N
MW206.28 g/mol
LogP3.18
Rot. Bonds8

About (4E,6E)-4-methyl-7-prop-2-enoxynona-4,6,8-trienal

(4E,6E)-4-methyl-7-prop-2-enoxynona-4,6,8-trienal (PubChem CID 162429943) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (4E,6E)-4-methyl-7-prop-2-enoxynona-4,6,8-trienal.

Molecular Properties

Compound Name(4E,6E)-4-methyl-7-prop-2-enoxynona-4,6,8-trienal
PubChem CID162429943
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(4E,6E)-4-methyl-7-prop-2-enoxynona-4,6,8-trienal
SMILESC=CCO/C(C=C)=C/C=C(\C)CCC=O
InChIInChI=1S/C13H18O2/c1-4-11-15-13(5-2)9-8-12(3)7-6-10-14/h4-5,8-10H,1-2,6-7,11H2,3H3/b12-8+,13-9+
InChIKeyGRVBIEHQMJTFOU-QHKWOANTSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E,6E)-4-methyl-7-prop-2-enoxynona-4,6,8-trienal?
The IUPAC name of (4E,6E)-4-methyl-7-prop-2-enoxynona-4,6,8-trienal (CID 162429943) is (4E,6E)-4-methyl-7-prop-2-enoxynona-4,6,8-trienal.
What is the SMILES notation for (4E,6E)-4-methyl-7-prop-2-enoxynona-4,6,8-trienal?
The canonical SMILES for (4E,6E)-4-methyl-7-prop-2-enoxynona-4,6,8-trienal is C=CCO/C(C=C)=C/C=C(\C)CCC=O.
What is the InChIKey of (4E,6E)-4-methyl-7-prop-2-enoxynona-4,6,8-trienal?
The InChIKey is GRVBIEHQMJTFOU-QHKWOANTSA-N. The full InChI is InChI=1S/C13H18O2/c1-4-11-15-13(5-2)9-8-12(3)7-6-10-14/h4-5,8-10H,1-2,6-7,11H2,3H3/b12-8+,13-9+.
What are the key properties of (4E,6E)-4-methyl-7-prop-2-enoxynona-4,6,8-trienal?
(4E,6E)-4-methyl-7-prop-2-enoxynona-4,6,8-trienal has a molecular weight of 206.28 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-4-methyl-7-prop-2-enoxynona-4,6,8-trienal is sourced from PubChem (CID 162429943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).