(2Z,4E)-2-[(E)-2-methoxyprop-1-enyl]-3,7-dimethylocta-2,4,6-trienal

C14H20O2 — CID 177423103

IUPAC(2Z,4E)-2-[(E)-2-methoxyprop-1-enyl]-3,7-dimethylocta-2,4,6-trienal
SMILESCO/C(C)=C/C(C=O)=C(C)/C=C/C=C(C)C
InChIInChI=1S/C14H20O2/c1-11(2)7-6-8-12(3)14(10-15)9-13(4)16-5/h6-10H,1-5H3/b8-6+,13-9+,14-12-
InChIKeyRGOSSJKSRLXFJS-KAYABEAHSA-N
MW220.31 g/mol
LogP3.57
Rot. Bonds5

About (2Z,4E)-2-[(E)-2-methoxyprop-1-enyl]-3,7-dimethylocta-2,4,6-trienal

(2Z,4E)-2-[(E)-2-methoxyprop-1-enyl]-3,7-dimethylocta-2,4,6-trienal (PubChem CID 177423103) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (2Z,4E)-2-[(E)-2-methoxyprop-1-enyl]-3,7-dimethylocta-2,4,6-trienal.

Molecular Properties

Compound Name(2Z,4E)-2-[(E)-2-methoxyprop-1-enyl]-3,7-dimethylocta-2,4,6-trienal
PubChem CID177423103
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(2Z,4E)-2-[(E)-2-methoxyprop-1-enyl]-3,7-dimethylocta-2,4,6-trienal
SMILESCO/C(C)=C/C(C=O)=C(C)/C=C/C=C(C)C
InChIInChI=1S/C14H20O2/c1-11(2)7-6-8-12(3)14(10-15)9-13(4)16-5/h6-10H,1-5H3/b8-6+,13-9+,14-12-
InChIKeyRGOSSJKSRLXFJS-KAYABEAHSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.57
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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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2-[(E)-2-methoxyprop-1-enyl]-3,7-dimethylocta-2,4,6-trienal?
The IUPAC name of (2Z,4E)-2-[(E)-2-methoxyprop-1-enyl]-3,7-dimethylocta-2,4,6-trienal (CID 177423103) is (2Z,4E)-2-[(E)-2-methoxyprop-1-enyl]-3,7-dimethylocta-2,4,6-trienal.
What is the SMILES notation for (2Z,4E)-2-[(E)-2-methoxyprop-1-enyl]-3,7-dimethylocta-2,4,6-trienal?
The canonical SMILES for (2Z,4E)-2-[(E)-2-methoxyprop-1-enyl]-3,7-dimethylocta-2,4,6-trienal is CO/C(C)=C/C(C=O)=C(C)/C=C/C=C(C)C.
What is the InChIKey of (2Z,4E)-2-[(E)-2-methoxyprop-1-enyl]-3,7-dimethylocta-2,4,6-trienal?
The InChIKey is RGOSSJKSRLXFJS-KAYABEAHSA-N. The full InChI is InChI=1S/C14H20O2/c1-11(2)7-6-8-12(3)14(10-15)9-13(4)16-5/h6-10H,1-5H3/b8-6+,13-9+,14-12-.
What are the key properties of (2Z,4E)-2-[(E)-2-methoxyprop-1-enyl]-3,7-dimethylocta-2,4,6-trienal?
(2Z,4E)-2-[(E)-2-methoxyprop-1-enyl]-3,7-dimethylocta-2,4,6-trienal has a molecular weight of 220.31 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-[(E)-2-methoxyprop-1-enyl]-3,7-dimethylocta-2,4,6-trienal is sourced from PubChem (CID 177423103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).