1-butyl-2,5-dimethoxy-3,6-bis(methoxymethoxy)-4-[5-[2,4,5-trimethoxy-3,6-bis(methoxymethoxy)phenyl]pentyl]benzene

C34H54O13 — CID 19757236

IUPAC1-butyl-2,5-dimethoxy-3,6-bis(methoxymethoxy)-4-[5-[2,4,5-trimethoxy-3,6-bis(methoxymethoxy)phenyl]pentyl]benzene
SMILESCCCCc1c(OC)c(OCOC)c(CCCCCc2c(OCOC)c(OC)c(OC)c(OCOC)c2OC)c(OC)c1OCOC
InChIInChI=1S/C34H54O13/c1-11-12-16-23-26(39-6)30(45-20-36-3)24(27(40-7)29(23)44-19-35-2)17-14-13-15-18-25-28(41-8)34(47-22-38-5)33(43-10)32(42-9)31(25)46-21-37-4/h11-22H2,1-10H3
InChIKeyJDBRZFFPVMWYPW-UHFFFAOYSA-N
MW670.79 g/mol
LogP5.96
Rot. Bonds26

About 1-butyl-2,5-dimethoxy-3,6-bis(methoxymethoxy)-4-[5-[2,4,5-trimethoxy-3,6-bis(methoxymethoxy)phenyl]pentyl]benzene

1-butyl-2,5-dimethoxy-3,6-bis(methoxymethoxy)-4-[5-[2,4,5-trimethoxy-3,6-bis(methoxymethoxy)phenyl]pentyl]benzene (PubChem CID 19757236) has the molecular formula C34H54O13 and a molecular weight of 670.79 g/mol. Its IUPAC name is 1-butyl-2,5-dimethoxy-3,6-bis(methoxymethoxy)-4-[5-[2,4,5-trimethoxy-3,6-bis(methoxymethoxy)phenyl]pentyl]benzene.

Molecular Properties

Compound Name1-butyl-2,5-dimethoxy-3,6-bis(methoxymethoxy)-4-[5-[2,4,5-trimethoxy-3,6-bis(methoxymethoxy)phenyl]pentyl]benzene
PubChem CID19757236
Molecular FormulaC34H54O13
Molecular Weight670.79 g/mol
Exact Mass670.36
IUPAC Name1-butyl-2,5-dimethoxy-3,6-bis(methoxymethoxy)-4-[5-[2,4,5-trimethoxy-3,6-bis(methoxymethoxy)phenyl]pentyl]benzene
SMILESCCCCc1c(OC)c(OCOC)c(CCCCCc2c(OCOC)c(OC)c(OC)c(OCOC)c2OC)c(OC)c1OCOC
InChIInChI=1S/C34H54O13/c1-11-12-16-23-26(39-6)30(45-20-36-3)24(27(40-7)29(23)44-19-35-2)17-14-13-15-18-25-28(41-8)34(47-22-38-5)33(43-10)32(42-9)31(25)46-21-37-4/h11-22H2,1-10H3
InChIKeyJDBRZFFPVMWYPW-UHFFFAOYSA-N
XLogP5.96
TPSA119.99 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500670.79
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'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

1-[5-[2,5-dimethoxy-3,6-bis(methoxymethoxy)phenyl]pentyl]-2,5-dimethoxy-3,6-bis(methoxymethoxy)-4-non-4-ynylbenzene
CID 19757153
1,4-dimethoxy-2,5-bis(methoxymethoxy)-3-non-4-ynylbenzene
CID 19757192
1-butyl-3,4-dimethoxy-2,5,6-trimethylbenzene
CID 118455439
1-(methoxymethoxy)-2,3,4,5,6-pentamethylbenzene;1-methoxy-2,3,4,5,6-pentamethylbenzene
CID 91426597
2-[3,4-dimethoxy-2,5-bis(methoxymethoxy)-6-methylphenyl]acetaldehyde
CID 11716629
5-methoxy-2-(methoxymethoxy)-3-octylaniline
CID 22099472
2,3-di(icosyl)bicyclo[2.2.0]hexa-1(4),2,5-triene
CID 175202039
1-(12-iodododecyl)-2,3,4,5-tetramethoxy-6-methylbenzene
CID 11398033
1,2,3,4,5,6-hexabutylbenzene
CID 12586860
2-hexyl-1,3-dimethoxy-4-methylbenzene
CID 524849
3,4,5-tri(nonoxy)-6-pentylbenzene-1,2-diol
CID 154435391
3,4,5-triheptoxy-6-hexylbenzene-1,2-diol
CID 154435459

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,5-dimethoxy-3,6-bis(methoxymethoxy)-4-[5-[2,4,5-trimethoxy-3,6-bis(methoxymethoxy)phenyl]pentyl]benzene?
The IUPAC name of 1-butyl-2,5-dimethoxy-3,6-bis(methoxymethoxy)-4-[5-[2,4,5-trimethoxy-3,6-bis(methoxymethoxy)phenyl]pentyl]benzene (CID 19757236) is 1-butyl-2,5-dimethoxy-3,6-bis(methoxymethoxy)-4-[5-[2,4,5-trimethoxy-3,6-bis(methoxymethoxy)phenyl]pentyl]benzene.
What is the SMILES notation for 1-butyl-2,5-dimethoxy-3,6-bis(methoxymethoxy)-4-[5-[2,4,5-trimethoxy-3,6-bis(methoxymethoxy)phenyl]pentyl]benzene?
The canonical SMILES for 1-butyl-2,5-dimethoxy-3,6-bis(methoxymethoxy)-4-[5-[2,4,5-trimethoxy-3,6-bis(methoxymethoxy)phenyl]pentyl]benzene is CCCCc1c(OC)c(OCOC)c(CCCCCc2c(OCOC)c(OC)c(OC)c(OCOC)c2OC)c(OC)c1OCOC.
What is the InChIKey of 1-butyl-2,5-dimethoxy-3,6-bis(methoxymethoxy)-4-[5-[2,4,5-trimethoxy-3,6-bis(methoxymethoxy)phenyl]pentyl]benzene?
The InChIKey is JDBRZFFPVMWYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54O13/c1-11-12-16-23-26(39-6)30(45-20-36-3)24(27(40-7)29(23)44-19-35-2)17-14-13-15-18-25-28(41-8)34(47-22-38-5)33(43-10)32(42-9)31(25)46-21-37-4/h11-22H2,1-10H3.
What are the key properties of 1-butyl-2,5-dimethoxy-3,6-bis(methoxymethoxy)-4-[5-[2,4,5-trimethoxy-3,6-bis(methoxymethoxy)phenyl]pentyl]benzene?
1-butyl-2,5-dimethoxy-3,6-bis(methoxymethoxy)-4-[5-[2,4,5-trimethoxy-3,6-bis(methoxymethoxy)phenyl]pentyl]benzene has a molecular weight of 670.79 g/mol, XLogP of 5.96, 26 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,5-dimethoxy-3,6-bis(methoxymethoxy)-4-[5-[2,4,5-trimethoxy-3,6-bis(methoxymethoxy)phenyl]pentyl]benzene is sourced from PubChem (CID 19757236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).