(2E,4E,6Z)-2-ethenyl-6-methoxy-5-methylnona-2,4,6-trienal

C13H18O2 — CID 144880965

IUPAC(2E,4E,6Z)-2-ethenyl-6-methoxy-5-methylnona-2,4,6-trienal
SMILESC=C/C(C=O)=C\C=C(C)\C(=C\CC)OC
InChIInChI=1S/C13H18O2/c1-5-7-13(15-4)11(3)8-9-12(6-2)10-14/h6-10H,2,5H2,1,3-4H3/b11-8+,12-9+,13-7-
InChIKeyFPENHSQXMDWLHY-MSOOUBPNSA-N
MW206.28 g/mol
LogP3.18
Rot. Bonds6

About (2E,4E,6Z)-2-ethenyl-6-methoxy-5-methylnona-2,4,6-trienal

(2E,4E,6Z)-2-ethenyl-6-methoxy-5-methylnona-2,4,6-trienal (PubChem CID 144880965) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (2E,4E,6Z)-2-ethenyl-6-methoxy-5-methylnona-2,4,6-trienal.

Molecular Properties

Compound Name(2E,4E,6Z)-2-ethenyl-6-methoxy-5-methylnona-2,4,6-trienal
PubChem CID144880965
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(2E,4E,6Z)-2-ethenyl-6-methoxy-5-methylnona-2,4,6-trienal
SMILESC=C/C(C=O)=C\C=C(C)\C(=C\CC)OC
InChIInChI=1S/C13H18O2/c1-5-7-13(15-4)11(3)8-9-12(6-2)10-14/h6-10H,2,5H2,1,3-4H3/b11-8+,12-9+,13-7-
InChIKeyFPENHSQXMDWLHY-MSOOUBPNSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-methoxyhepta-1,4-dien-3-one
CID 90944896
(2E,4Z)-2-ethenylhepta-2,4-dienal
CID 129060259
(2E)-2-ethenyl-5-methylhexa-2,5-dienal
CID 145355819
[(3E)-3-methoxyhexa-1,3-dien-2-yl]diazene
CID 166783383
(2E,4E)-2-ethenyl-5-phenylmethoxyhexa-2,4-dienal
CID 89233622
(2E)-2-ethenyl-6-methylhepta-2,5-dienal
CID 5369951
(2E,5E,7E,9E)-2,3-diamino-8-methoxy-5,9-dimethyldodeca-2,5,7,9-tetraen-4-one
CID 168949486
(3Z)-3-methoxyhexa-3,5-dien-2-one;propane
CID 144684932
ethane;methyl (E)-2-ethenylpent-2-enoate
CID 142289174
(3E,5E)-5-hydroxy-4-methoxy-7-methylocta-3,5,7-trienal
CID 88612999
(E)-2-[(E)-2-chloroprop-1-enyl]pent-2-enal
CID 88935089
(E)-2-ethenyl-4-methylidenehex-2-enal
CID 142874155

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6Z)-2-ethenyl-6-methoxy-5-methylnona-2,4,6-trienal?
The IUPAC name of (2E,4E,6Z)-2-ethenyl-6-methoxy-5-methylnona-2,4,6-trienal (CID 144880965) is (2E,4E,6Z)-2-ethenyl-6-methoxy-5-methylnona-2,4,6-trienal.
What is the SMILES notation for (2E,4E,6Z)-2-ethenyl-6-methoxy-5-methylnona-2,4,6-trienal?
The canonical SMILES for (2E,4E,6Z)-2-ethenyl-6-methoxy-5-methylnona-2,4,6-trienal is C=C/C(C=O)=C\C=C(C)\C(=C\CC)OC.
What is the InChIKey of (2E,4E,6Z)-2-ethenyl-6-methoxy-5-methylnona-2,4,6-trienal?
The InChIKey is FPENHSQXMDWLHY-MSOOUBPNSA-N. The full InChI is InChI=1S/C13H18O2/c1-5-7-13(15-4)11(3)8-9-12(6-2)10-14/h6-10H,2,5H2,1,3-4H3/b11-8+,12-9+,13-7-.
What are the key properties of (2E,4E,6Z)-2-ethenyl-6-methoxy-5-methylnona-2,4,6-trienal?
(2E,4E,6Z)-2-ethenyl-6-methoxy-5-methylnona-2,4,6-trienal has a molecular weight of 206.28 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6Z)-2-ethenyl-6-methoxy-5-methylnona-2,4,6-trienal is sourced from PubChem (CID 144880965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).