(2Z,4E)-5-[2-(5-pentoxypentoxy)ethoxymethyl]octa-2,4-diene

C21H40O3 — CID 146358244

IUPAC(2Z,4E)-5-[2-(5-pentoxypentoxy)ethoxymethyl]octa-2,4-diene
SMILESC/C=C\C=C(/CCC)COCCOCCCCCOCCCCC
InChIInChI=1S/C21H40O3/c1-4-7-10-15-22-16-11-9-12-17-23-18-19-24-20-21(13-6-3)14-8-5-2/h5,8,14H,4,6-7,9-13,15-20H2,1-3H3/b8-5-,21-14+
InChIKeyCSAHIHVAMUOZQK-GLKHCROLSA-N
MW340.55 g/mol
LogP5.70
Rot. Bonds18

About (2Z,4E)-5-[2-(5-pentoxypentoxy)ethoxymethyl]octa-2,4-diene

(2Z,4E)-5-[2-(5-pentoxypentoxy)ethoxymethyl]octa-2,4-diene (PubChem CID 146358244) has the molecular formula C21H40O3 and a molecular weight of 340.55 g/mol. Its IUPAC name is (2Z,4E)-5-[2-(5-pentoxypentoxy)ethoxymethyl]octa-2,4-diene.

Molecular Properties

Compound Name(2Z,4E)-5-[2-(5-pentoxypentoxy)ethoxymethyl]octa-2,4-diene
PubChem CID146358244
Molecular FormulaC21H40O3
Molecular Weight340.55 g/mol
Exact Mass340.30
IUPAC Name(2Z,4E)-5-[2-(5-pentoxypentoxy)ethoxymethyl]octa-2,4-diene
SMILESC/C=C\C=C(/CCC)COCCOCCCCCOCCCCC
InChIInChI=1S/C21H40O3/c1-4-7-10-15-22-16-11-9-12-17-23-18-19-24-20-21(13-6-3)14-8-5-2/h5,8,14H,4,6-7,9-13,15-20H2,1-3H3/b8-5-,21-14+
InChIKeyCSAHIHVAMUOZQK-GLKHCROLSA-N
XLogP5.70
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.55
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]heptane
CID 150797704
1-[2-(2-tetradecoxyethoxy)ethoxy]tetradecane
CID 10743953
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octadecane
CID 86345710
1-(2-octoxyethoxy)octane
CID 12711862
1-[2-[2-[2-[2-[2-(2-hexoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octane
CID 151767279
1-[2-(2-heptoxyethoxy)ethoxy]heptane
CID 14402381
1-[2-[2-[2-(2-hexoxyethoxy)ethoxy]ethoxy]ethoxy]octane
CID 86197097
1-(2-decoxyethoxy)decane
CID 14009354
1-(2-nonoxyethoxy)nonane
CID 87982931
1,4-dioctoxybutan-2-one
CID 71375550
1-decoxydocosane
CID 87077677
1-dodecoxyhexadecane
CID 22256973

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-[2-(5-pentoxypentoxy)ethoxymethyl]octa-2,4-diene?
The IUPAC name of (2Z,4E)-5-[2-(5-pentoxypentoxy)ethoxymethyl]octa-2,4-diene (CID 146358244) is (2Z,4E)-5-[2-(5-pentoxypentoxy)ethoxymethyl]octa-2,4-diene.
What is the SMILES notation for (2Z,4E)-5-[2-(5-pentoxypentoxy)ethoxymethyl]octa-2,4-diene?
The canonical SMILES for (2Z,4E)-5-[2-(5-pentoxypentoxy)ethoxymethyl]octa-2,4-diene is C/C=C\C=C(/CCC)COCCOCCCCCOCCCCC.
What is the InChIKey of (2Z,4E)-5-[2-(5-pentoxypentoxy)ethoxymethyl]octa-2,4-diene?
The InChIKey is CSAHIHVAMUOZQK-GLKHCROLSA-N. The full InChI is InChI=1S/C21H40O3/c1-4-7-10-15-22-16-11-9-12-17-23-18-19-24-20-21(13-6-3)14-8-5-2/h5,8,14H,4,6-7,9-13,15-20H2,1-3H3/b8-5-,21-14+.
What are the key properties of (2Z,4E)-5-[2-(5-pentoxypentoxy)ethoxymethyl]octa-2,4-diene?
(2Z,4E)-5-[2-(5-pentoxypentoxy)ethoxymethyl]octa-2,4-diene has a molecular weight of 340.55 g/mol, XLogP of 5.70, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-[2-(5-pentoxypentoxy)ethoxymethyl]octa-2,4-diene is sourced from PubChem (CID 146358244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).