[1,1-dibutoxypentoxy-[1,1-dibutoxypentoxy(phenylmethoxy)methoxy]methoxy]methylbenzene

C42H70O9 — CID 175173873

IUPAC[1,1-dibutoxypentoxy-[1,1-dibutoxypentoxy(phenylmethoxy)methoxy]methoxy]methylbenzene
SMILESCCCCOC(CCCC)(OCCCC)OC(OCc1ccccc1)OC(OCc1ccccc1)OC(CCCC)(OCCCC)OCCCC
InChIInChI=1S/C42H70O9/c1-7-13-29-41(45-31-15-9-3,46-32-16-10-4)50-39(43-35-37-25-21-19-22-26-37)49-40(44-36-38-27-23-20-24-28-38)51-42(30-14-8-2,47-33-17-11-5)48-34-18-12-6/h19-28,39-40H,7-18,29-36H2,1-6H3
InChIKeyVASOPMIKLCYVMM-UHFFFAOYSA-N
MW719.01 g/mol
LogP10.99
Rot. Bonds34

About [1,1-dibutoxypentoxy-[1,1-dibutoxypentoxy(phenylmethoxy)methoxy]methoxy]methylbenzene

[1,1-dibutoxypentoxy-[1,1-dibutoxypentoxy(phenylmethoxy)methoxy]methoxy]methylbenzene (PubChem CID 175173873) has the molecular formula C42H70O9 and a molecular weight of 719.01 g/mol. Its IUPAC name is [1,1-dibutoxypentoxy-[1,1-dibutoxypentoxy(phenylmethoxy)methoxy]methoxy]methylbenzene.

Molecular Properties

Compound Name[1,1-dibutoxypentoxy-[1,1-dibutoxypentoxy(phenylmethoxy)methoxy]methoxy]methylbenzene
PubChem CID175173873
Molecular FormulaC42H70O9
Molecular Weight719.01 g/mol
Exact Mass718.50
IUPAC Name[1,1-dibutoxypentoxy-[1,1-dibutoxypentoxy(phenylmethoxy)methoxy]methoxy]methylbenzene
SMILESCCCCOC(CCCC)(OCCCC)OC(OCc1ccccc1)OC(OCc1ccccc1)OC(CCCC)(OCCCC)OCCCC
InChIInChI=1S/C42H70O9/c1-7-13-29-41(45-31-15-9-3,46-32-16-10-4)50-39(43-35-37-25-21-19-22-26-37)49-40(44-36-38-27-23-20-24-28-38)51-42(30-14-8-2,47-33-17-11-5)48-34-18-12-6/h19-28,39-40H,7-18,29-36H2,1-6H3
InChIKeyVASOPMIKLCYVMM-UHFFFAOYSA-N
XLogP10.99
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds34
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.01
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

[(2R,3S)-3-butoxybutan-2-yl]oxymethylbenzene
CID 57055398
[1,1-di(nonoxy)pentoxy-[[1,1-di(nonoxy)pentoxy-phenylmethoxy]methoxymethoxy]methyl]benzene
CID 175164043
[methoxy-[methoxy(phenylmethoxy)methoxy]methoxy]methylbenzene
CID 57002488
2-methylhexan-2-yloxymethylbenzene
CID 134222440
1-butoxypropan-2-yloxymethylbenzene
CID 12963722
butoxymethylbenzene;ethane
CID 145341806
lithium;butoxymethylbenzene;hydride
CID 175482454
4-methylheptan-4-yloxymethylbenzene
CID 20782055
1,1-dibutoxy-1-[1-[1-(1,1-dibutoxypentoxy)propoxymethoxymethoxy]propoxy]pentane
CID 175173883
hexan-3-yloxymethylbenzene
CID 20782034
1-propoxyethoxymethylbenzene
CID 141304441
azane;hexoxymethylbenzene
CID 174805489

Frequently Asked Questions

What is the IUPAC name of [1,1-dibutoxypentoxy-[1,1-dibutoxypentoxy(phenylmethoxy)methoxy]methoxy]methylbenzene?
The IUPAC name of [1,1-dibutoxypentoxy-[1,1-dibutoxypentoxy(phenylmethoxy)methoxy]methoxy]methylbenzene (CID 175173873) is [1,1-dibutoxypentoxy-[1,1-dibutoxypentoxy(phenylmethoxy)methoxy]methoxy]methylbenzene.
What is the SMILES notation for [1,1-dibutoxypentoxy-[1,1-dibutoxypentoxy(phenylmethoxy)methoxy]methoxy]methylbenzene?
The canonical SMILES for [1,1-dibutoxypentoxy-[1,1-dibutoxypentoxy(phenylmethoxy)methoxy]methoxy]methylbenzene is CCCCOC(CCCC)(OCCCC)OC(OCc1ccccc1)OC(OCc1ccccc1)OC(CCCC)(OCCCC)OCCCC.
What is the InChIKey of [1,1-dibutoxypentoxy-[1,1-dibutoxypentoxy(phenylmethoxy)methoxy]methoxy]methylbenzene?
The InChIKey is VASOPMIKLCYVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H70O9/c1-7-13-29-41(45-31-15-9-3,46-32-16-10-4)50-39(43-35-37-25-21-19-22-26-37)49-40(44-36-38-27-23-20-24-28-38)51-42(30-14-8-2,47-33-17-11-5)48-34-18-12-6/h19-28,39-40H,7-18,29-36H2,1-6H3.
What are the key properties of [1,1-dibutoxypentoxy-[1,1-dibutoxypentoxy(phenylmethoxy)methoxy]methoxy]methylbenzene?
[1,1-dibutoxypentoxy-[1,1-dibutoxypentoxy(phenylmethoxy)methoxy]methoxy]methylbenzene has a molecular weight of 719.01 g/mol, XLogP of 10.99, 34 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-dibutoxypentoxy-[1,1-dibutoxypentoxy(phenylmethoxy)methoxy]methoxy]methylbenzene is sourced from PubChem (CID 175173873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).