5,5-dioctoxypent-1-enoxymethoxymethylbenzene

C29H50O4 — CID 162392369

IUPAC5,5-dioctoxypent-1-enoxymethoxymethylbenzene
SMILESCCCCCCCCOC(CCC=COCOCc1ccccc1)OCCCCCCCC
InChIInChI=1S/C29H50O4/c1-3-5-7-9-11-17-24-32-29(33-25-18-12-10-8-6-4-2)22-16-19-23-30-27-31-26-28-20-14-13-15-21-28/h13-15,19-21,23,29H,3-12,16-18,22,24-27H2,1-2H3
InChIKeyPXADNUVRCIQORK-UHFFFAOYSA-N
MW462.72 g/mol
LogP8.55
Rot. Bonds24

About 5,5-dioctoxypent-1-enoxymethoxymethylbenzene

5,5-dioctoxypent-1-enoxymethoxymethylbenzene (PubChem CID 162392369) has the molecular formula C29H50O4 and a molecular weight of 462.72 g/mol. Its IUPAC name is 5,5-dioctoxypent-1-enoxymethoxymethylbenzene.

Molecular Properties

Compound Name5,5-dioctoxypent-1-enoxymethoxymethylbenzene
PubChem CID162392369
Molecular FormulaC29H50O4
Molecular Weight462.72 g/mol
Exact Mass462.37
IUPAC Name5,5-dioctoxypent-1-enoxymethoxymethylbenzene
SMILESCCCCCCCCOC(CCC=COCOCc1ccccc1)OCCCCCCCC
InChIInChI=1S/C29H50O4/c1-3-5-7-9-11-17-24-32-29(33-25-18-12-10-8-6-4-2)22-16-19-23-30-27-31-26-28-20-14-13-15-21-28/h13-15,19-21,23,29H,3-12,16-18,22,24-27H2,1-2H3
InChIKeyPXADNUVRCIQORK-UHFFFAOYSA-N
XLogP8.55
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7,7-didecoxyhept-1-enoxymethoxymethylbenzene
CID 162392443
12,12-diheptoxydodec-1-enoxymethoxymethylbenzene
CID 163205468
5,5-diethoxypent-1-enoxymethoxymethylbenzene
CID 162392535
1-(5,5-dihexoxypent-1-enoxymethoxy)octane
CID 162392615
1-(5,5-dipropoxypent-1-enoxymethoxy)octane
CID 162392746
1-(decoxymethoxy)-14,14-diheptoxytetradec-1-ene
CID 163206012
12,12-diheptoxy-1-(hexoxymethoxy)dodec-1-ene
CID 163205820
7,7-dimethoxyhept-1-enoxymethoxymethylbenzene
CID 162392397
14,14-dipentoxy-1-(propoxymethoxy)tetradec-1-ene
CID 163205523
1-(ethoxymethoxy)-14,14-diheptoxytetradec-1-ene
CID 163205565
1-[7-(ethoxymethoxy)-1-octoxyhept-6-enoxy]octane
CID 162392537
[1-[15,15-di(nonoxy)-1-phenylmethoxypentadec-2-enoxy]-15,15-di(nonoxy)pentadec-2-enoxy]methylbenzene
CID 163287709

Frequently Asked Questions

What is the IUPAC name of 5,5-dioctoxypent-1-enoxymethoxymethylbenzene?
The IUPAC name of 5,5-dioctoxypent-1-enoxymethoxymethylbenzene (CID 162392369) is 5,5-dioctoxypent-1-enoxymethoxymethylbenzene.
What is the SMILES notation for 5,5-dioctoxypent-1-enoxymethoxymethylbenzene?
The canonical SMILES for 5,5-dioctoxypent-1-enoxymethoxymethylbenzene is CCCCCCCCOC(CCC=COCOCc1ccccc1)OCCCCCCCC.
What is the InChIKey of 5,5-dioctoxypent-1-enoxymethoxymethylbenzene?
The InChIKey is PXADNUVRCIQORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O4/c1-3-5-7-9-11-17-24-32-29(33-25-18-12-10-8-6-4-2)22-16-19-23-30-27-31-26-28-20-14-13-15-21-28/h13-15,19-21,23,29H,3-12,16-18,22,24-27H2,1-2H3.
What are the key properties of 5,5-dioctoxypent-1-enoxymethoxymethylbenzene?
5,5-dioctoxypent-1-enoxymethoxymethylbenzene has a molecular weight of 462.72 g/mol, XLogP of 8.55, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dioctoxypent-1-enoxymethoxymethylbenzene is sourced from PubChem (CID 162392369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).