1,4-dimethoxy-2,5-bis(methoxymethoxy)-3-non-4-ynylbenzene

C21H32O6 — CID 19757192

IUPAC1,4-dimethoxy-2,5-bis(methoxymethoxy)-3-non-4-ynylbenzene
SMILESCCCCC#CCCCc1c(OC)c(OCOC)cc(OC)c1OCOC
InChIInChI=1S/C21H32O6/c1-6-7-8-9-10-11-12-13-17-20(25-5)19(26-15-22-2)14-18(24-4)21(17)27-16-23-3/h14H,6-8,11-13,15-16H2,1-5H3
InChIKeyPTKUCQPUWZPCSW-UHFFFAOYSA-N
MW380.48 g/mol
LogP4.19
Rot. Bonds13

About 1,4-dimethoxy-2,5-bis(methoxymethoxy)-3-non-4-ynylbenzene

1,4-dimethoxy-2,5-bis(methoxymethoxy)-3-non-4-ynylbenzene (PubChem CID 19757192) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is 1,4-dimethoxy-2,5-bis(methoxymethoxy)-3-non-4-ynylbenzene.

Molecular Properties

Compound Name1,4-dimethoxy-2,5-bis(methoxymethoxy)-3-non-4-ynylbenzene
PubChem CID19757192
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name1,4-dimethoxy-2,5-bis(methoxymethoxy)-3-non-4-ynylbenzene
SMILESCCCCC#CCCCc1c(OC)c(OCOC)cc(OC)c1OCOC
InChIInChI=1S/C21H32O6/c1-6-7-8-9-10-11-12-13-17-20(25-5)19(26-15-22-2)14-18(24-4)21(17)27-16-23-3/h14H,6-8,11-13,15-16H2,1-5H3
InChIKeyPTKUCQPUWZPCSW-UHFFFAOYSA-N
XLogP4.19
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethoxy-2,5-bis(methoxymethoxy)-3-non-4-ynylbenzene?
The IUPAC name of 1,4-dimethoxy-2,5-bis(methoxymethoxy)-3-non-4-ynylbenzene (CID 19757192) is 1,4-dimethoxy-2,5-bis(methoxymethoxy)-3-non-4-ynylbenzene.
What is the SMILES notation for 1,4-dimethoxy-2,5-bis(methoxymethoxy)-3-non-4-ynylbenzene?
The canonical SMILES for 1,4-dimethoxy-2,5-bis(methoxymethoxy)-3-non-4-ynylbenzene is CCCCC#CCCCc1c(OC)c(OCOC)cc(OC)c1OCOC.
What is the InChIKey of 1,4-dimethoxy-2,5-bis(methoxymethoxy)-3-non-4-ynylbenzene?
The InChIKey is PTKUCQPUWZPCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O6/c1-6-7-8-9-10-11-12-13-17-20(25-5)19(26-15-22-2)14-18(24-4)21(17)27-16-23-3/h14H,6-8,11-13,15-16H2,1-5H3.
What are the key properties of 1,4-dimethoxy-2,5-bis(methoxymethoxy)-3-non-4-ynylbenzene?
1,4-dimethoxy-2,5-bis(methoxymethoxy)-3-non-4-ynylbenzene has a molecular weight of 380.48 g/mol, XLogP of 4.19, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethoxy-2,5-bis(methoxymethoxy)-3-non-4-ynylbenzene is sourced from PubChem (CID 19757192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).