(3E)-3-(ethoxymethyl)hexa-1,3,5-triene

C9H14O — CID 87413665

IUPAC(3E)-3-(ethoxymethyl)hexa-1,3,5-triene
SMILESC=C/C=C(\C=C)COCC
InChIInChI=1S/C9H14O/c1-4-7-9(5-2)8-10-6-3/h4-5,7H,1-2,6,8H2,3H3/b9-7+
InChIKeyCQFDUCKMXPMOKU-VQHVLOKHSA-N
MW138.21 g/mol
LogP2.32
Rot. Bonds5

About (3E)-3-(ethoxymethyl)hexa-1,3,5-triene

(3E)-3-(ethoxymethyl)hexa-1,3,5-triene (PubChem CID 87413665) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is (3E)-3-(ethoxymethyl)hexa-1,3,5-triene.

Molecular Properties

Compound Name(3E)-3-(ethoxymethyl)hexa-1,3,5-triene
PubChem CID87413665
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name(3E)-3-(ethoxymethyl)hexa-1,3,5-triene
SMILESC=C/C=C(\C=C)COCC
InChIInChI=1S/C9H14O/c1-4-7-9(5-2)8-10-6-3/h4-5,7H,1-2,6,8H2,3H3/b9-7+
InChIKeyCQFDUCKMXPMOKU-VQHVLOKHSA-N
XLogP2.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethane;(3E)-3-(2-ethoxyethoxymethyl)hexa-1,3,5-triene
CID 154661218
(3Z)-3-ethylhexa-1,3,5-triene
CID 22044475
(3E)-3-(2-methylprop-1-enoxymethyl)hexa-1,3,5-triene
CID 168899282
ethane;(3Z)-3-ethylhexa-1,3,5-triene;propane
CID 142061349
ethane;(3Z)-3-ethylhexa-1,3,5-triene;methane
CID 143457916
[(2E)-2-ethenylpenta-2,4-dienyl] N-methylcarbamate
CID 142074520
1-[(4Z)-4-ethenylhepta-4,6-dienyl]-4-(2-ethoxyethyl)piperazine
CID 177020946
(3E)-6-(ethoxymethyl)-4-fluorohepta-1,3,6-triene
CID 118190307
buta-1,3-diene;ethoxyethane
CID 18964357
[(2E)-2-ethenylpenta-2,4-dienyl] 3-methylbutanoate
CID 164591650
ethane;(3Z,5Z)-6-ethenyl-4-ethylnona-1,3,5-triene
CID 143653088
[(2E)-2-ethenylpenta-2,4-dienyl] propan-2-yl carbonate
CID 177245835

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(ethoxymethyl)hexa-1,3,5-triene?
The IUPAC name of (3E)-3-(ethoxymethyl)hexa-1,3,5-triene (CID 87413665) is (3E)-3-(ethoxymethyl)hexa-1,3,5-triene.
What is the SMILES notation for (3E)-3-(ethoxymethyl)hexa-1,3,5-triene?
The canonical SMILES for (3E)-3-(ethoxymethyl)hexa-1,3,5-triene is C=C/C=C(\C=C)COCC.
What is the InChIKey of (3E)-3-(ethoxymethyl)hexa-1,3,5-triene?
The InChIKey is CQFDUCKMXPMOKU-VQHVLOKHSA-N. The full InChI is InChI=1S/C9H14O/c1-4-7-9(5-2)8-10-6-3/h4-5,7H,1-2,6,8H2,3H3/b9-7+.
What are the key properties of (3E)-3-(ethoxymethyl)hexa-1,3,5-triene?
(3E)-3-(ethoxymethyl)hexa-1,3,5-triene has a molecular weight of 138.21 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(ethoxymethyl)hexa-1,3,5-triene is sourced from PubChem (CID 87413665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).