ethane;(3E,5Z)-3-ethoxy-2-methoxy-5-methylhepta-1,3,5-triene

C13H24O2 — CID 143447893

IUPACethane;(3E,5Z)-3-ethoxy-2-methoxy-5-methylhepta-1,3,5-triene
SMILESC=C(OC)/C(=C\C(C)=C/C)OCC.CC
InChIInChI=1S/C11H18O2.C2H6/c1-6-9(3)8-11(13-7-2)10(4)12-5;1-2/h6,8H,4,7H2,1-3,5H3;1-2H3/b9-6-,11-8+;
InChIKeyHTZGZTUNUCYPIV-GTLXCDPTSA-N
MW212.33 g/mol
LogP4.06
Rot. Bonds5

About ethane;(3E,5Z)-3-ethoxy-2-methoxy-5-methylhepta-1,3,5-triene

ethane;(3E,5Z)-3-ethoxy-2-methoxy-5-methylhepta-1,3,5-triene (PubChem CID 143447893) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is ethane;(3E,5Z)-3-ethoxy-2-methoxy-5-methylhepta-1,3,5-triene.

Molecular Properties

Compound Nameethane;(3E,5Z)-3-ethoxy-2-methoxy-5-methylhepta-1,3,5-triene
PubChem CID143447893
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Nameethane;(3E,5Z)-3-ethoxy-2-methoxy-5-methylhepta-1,3,5-triene
SMILESC=C(OC)/C(=C\C(C)=C/C)OCC.CC
InChIInChI=1S/C11H18O2.C2H6/c1-6-9(3)8-11(13-7-2)10(4)12-5;1-2/h6,8H,4,7H2,1-3,5H3;1-2H3/b9-6-,11-8+;
InChIKeyHTZGZTUNUCYPIV-GTLXCDPTSA-N
XLogP4.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-[(3E,5Z)-3-ethoxy-5-methylhepta-1,3,5-trien-2-yl]methanimine
CID 143256249
3,4-diethoxyhexa-2,4-diene
CID 141009141
(4E,6Z)-N-[(Z)-but-2-en-2-yl]-4-methoxy-6-methylocta-4,6-dien-3-imine;ethane
CID 177040279
ethane;2-ethoxy-3-methylbuta-1,3-diene
CID 144636668
(3E)-4,5-dimethoxyhexa-1,3,5-trien-2-amine
CID 143245209
(3E)-3-ethoxy-5-fluoro-2-methylhexa-1,3,5-triene
CID 143876439
(3E,5E)-4-ethoxy-5-methoxyocta-1,3,5,7-tetraene
CID 143496592
(3E)-3-fluoro-2-methoxy-5-methylhexa-1,3,5-triene;propane
CID 143383116
2-ethoxy-4-methylpenta-1,3-diene
CID 90130900
(3E)-3,5-dimethoxy-2-methylidenehexa-3,5-dien-1-amine;ethane
CID 142423701
(3Z,5E)-5-ethoxy-3-methylhepta-1,3,5-triene
CID 131995054
ethane;[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]oxymethanol
CID 142246390

Frequently Asked Questions

What is the IUPAC name of ethane;(3E,5Z)-3-ethoxy-2-methoxy-5-methylhepta-1,3,5-triene?
The IUPAC name of ethane;(3E,5Z)-3-ethoxy-2-methoxy-5-methylhepta-1,3,5-triene (CID 143447893) is ethane;(3E,5Z)-3-ethoxy-2-methoxy-5-methylhepta-1,3,5-triene.
What is the SMILES notation for ethane;(3E,5Z)-3-ethoxy-2-methoxy-5-methylhepta-1,3,5-triene?
The canonical SMILES for ethane;(3E,5Z)-3-ethoxy-2-methoxy-5-methylhepta-1,3,5-triene is C=C(OC)/C(=C\C(C)=C/C)OCC.CC.
What is the InChIKey of ethane;(3E,5Z)-3-ethoxy-2-methoxy-5-methylhepta-1,3,5-triene?
The InChIKey is HTZGZTUNUCYPIV-GTLXCDPTSA-N. The full InChI is InChI=1S/C11H18O2.C2H6/c1-6-9(3)8-11(13-7-2)10(4)12-5;1-2/h6,8H,4,7H2,1-3,5H3;1-2H3/b9-6-,11-8+;.
What are the key properties of ethane;(3E,5Z)-3-ethoxy-2-methoxy-5-methylhepta-1,3,5-triene?
ethane;(3E,5Z)-3-ethoxy-2-methoxy-5-methylhepta-1,3,5-triene has a molecular weight of 212.33 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,5Z)-3-ethoxy-2-methoxy-5-methylhepta-1,3,5-triene is sourced from PubChem (CID 143447893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).