1-pentoxy-2-(4-pentoxy-3-prop-2-enylphenyl)-4-prop-2-enylbenzene

C28H38O2 — CID 56682169

IUPAC1-pentoxy-2-(4-pentoxy-3-prop-2-enylphenyl)-4-prop-2-enylbenzene
SMILESC=CCc1ccc(OCCCCC)c(-c2ccc(OCCCCC)c(CC=C)c2)c1
InChIInChI=1S/C28H38O2/c1-5-9-11-19-29-27-18-16-24(22-25(27)14-8-4)26-21-23(13-7-3)15-17-28(26)30-20-12-10-6-2/h7-8,15-18,21-22H,3-6,9-14,19-20H2,1-2H3
InChIKeyGLCRBBLELTVRAZ-UHFFFAOYSA-N
MW406.61 g/mol
LogP7.95
Rot. Bonds15

About 1-pentoxy-2-(4-pentoxy-3-prop-2-enylphenyl)-4-prop-2-enylbenzene

1-pentoxy-2-(4-pentoxy-3-prop-2-enylphenyl)-4-prop-2-enylbenzene (PubChem CID 56682169) has the molecular formula C28H38O2 and a molecular weight of 406.61 g/mol. Its IUPAC name is 1-pentoxy-2-(4-pentoxy-3-prop-2-enylphenyl)-4-prop-2-enylbenzene.

Molecular Properties

Compound Name1-pentoxy-2-(4-pentoxy-3-prop-2-enylphenyl)-4-prop-2-enylbenzene
PubChem CID56682169
Molecular FormulaC28H38O2
Molecular Weight406.61 g/mol
Exact Mass406.29
IUPAC Name1-pentoxy-2-(4-pentoxy-3-prop-2-enylphenyl)-4-prop-2-enylbenzene
SMILESC=CCc1ccc(OCCCCC)c(-c2ccc(OCCCCC)c(CC=C)c2)c1
InChIInChI=1S/C28H38O2/c1-5-9-11-19-29-27-18-16-24(22-25(27)14-8-4)26-21-23(13-7-3)15-17-28(26)30-20-12-10-6-2/h7-8,15-18,21-22H,3-6,9-14,19-20H2,1-2H3
InChIKeyGLCRBBLELTVRAZ-UHFFFAOYSA-N
XLogP7.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-pentoxy-2-(4-pentoxy-3-prop-2-enylphenyl)-4-prop-2-enylbenzene?
The IUPAC name of 1-pentoxy-2-(4-pentoxy-3-prop-2-enylphenyl)-4-prop-2-enylbenzene (CID 56682169) is 1-pentoxy-2-(4-pentoxy-3-prop-2-enylphenyl)-4-prop-2-enylbenzene.
What is the SMILES notation for 1-pentoxy-2-(4-pentoxy-3-prop-2-enylphenyl)-4-prop-2-enylbenzene?
The canonical SMILES for 1-pentoxy-2-(4-pentoxy-3-prop-2-enylphenyl)-4-prop-2-enylbenzene is C=CCc1ccc(OCCCCC)c(-c2ccc(OCCCCC)c(CC=C)c2)c1.
What is the InChIKey of 1-pentoxy-2-(4-pentoxy-3-prop-2-enylphenyl)-4-prop-2-enylbenzene?
The InChIKey is GLCRBBLELTVRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O2/c1-5-9-11-19-29-27-18-16-24(22-25(27)14-8-4)26-21-23(13-7-3)15-17-28(26)30-20-12-10-6-2/h7-8,15-18,21-22H,3-6,9-14,19-20H2,1-2H3.
What are the key properties of 1-pentoxy-2-(4-pentoxy-3-prop-2-enylphenyl)-4-prop-2-enylbenzene?
1-pentoxy-2-(4-pentoxy-3-prop-2-enylphenyl)-4-prop-2-enylbenzene has a molecular weight of 406.61 g/mol, XLogP of 7.95, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentoxy-2-(4-pentoxy-3-prop-2-enylphenyl)-4-prop-2-enylbenzene is sourced from PubChem (CID 56682169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).