[1-[bis(4-methoxyphenyl)-phenylmethoxy]-7-hydroxyundecan-6-yl] acetate

C34H44O6 — CID 162096764

IUPAC[1-[bis(4-methoxyphenyl)-phenylmethoxy]-7-hydroxyundecan-6-yl] acetate
SMILESCCCCC(O)C(CCCCCOC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)OC(C)=O
InChIInChI=1S/C34H44O6/c1-5-6-15-32(36)33(40-26(2)35)16-11-8-12-25-39-34(27-13-9-7-10-14-27,28-17-21-30(37-3)22-18-28)29-19-23-31(38-4)24-20-29/h7,9-10,13-14,17-24,32-33,36H,5-6,8,11-12,15-16,25H2,1-4H3
InChIKeyZEISJNYXLBFTDE-UHFFFAOYSA-N
MW548.72 g/mol
LogP7.06
Rot. Bonds17

About [1-[bis(4-methoxyphenyl)-phenylmethoxy]-7-hydroxyundecan-6-yl] acetate

[1-[bis(4-methoxyphenyl)-phenylmethoxy]-7-hydroxyundecan-6-yl] acetate (PubChem CID 162096764) has the molecular formula C34H44O6 and a molecular weight of 548.72 g/mol. Its IUPAC name is [1-[bis(4-methoxyphenyl)-phenylmethoxy]-7-hydroxyundecan-6-yl] acetate.

Molecular Properties

Compound Name[1-[bis(4-methoxyphenyl)-phenylmethoxy]-7-hydroxyundecan-6-yl] acetate
PubChem CID162096764
Molecular FormulaC34H44O6
Molecular Weight548.72 g/mol
Exact Mass548.31
IUPAC Name[1-[bis(4-methoxyphenyl)-phenylmethoxy]-7-hydroxyundecan-6-yl] acetate
SMILESCCCCC(O)C(CCCCCOC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)OC(C)=O
InChIInChI=1S/C34H44O6/c1-5-6-15-32(36)33(40-26(2)35)16-11-8-12-25-39-34(27-13-9-7-10-14-27,28-17-21-30(37-3)22-18-28)29-19-23-31(38-4)24-20-29/h7,9-10,13-14,17-24,32-33,36H,5-6,8,11-12,15-16,25H2,1-4H3
InChIKeyZEISJNYXLBFTDE-UHFFFAOYSA-N
XLogP7.06
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.72
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-[dodecoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 101094688
1-[bis(4-methoxyphenyl)-phenylmethoxy]nonan-3-ol
CID 143649283
[(3R,4S)-4-hydroxy-6-trityloxyhexan-3-yl] acetate
CID 10971817
4-methoxy-2-[4-[(4-methoxyphenyl)-diphenylmethoxy]butyl]dodecanamide
CID 131736534
12-[bis(4-methoxyphenyl)-phenylmethoxy]dodecanamide
CID 141366713
(E)-1-[bis(4-methoxyphenyl)-phenylmethoxy]icos-11-en-3-ol
CID 68745223
[(5R,6S)-5-hydroxyhexadecan-6-yl] acetate
CID 142709765
(2R)-1-hexadecoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-ol
CID 14260773
9-[(2S)-3-hydroxy-1-trityloxynonadecan-2-yl]oxynonanoic acid
CID 69043756
4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 22022612
(2S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 58798149
S-[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropan-2-yl] octanethioate
CID 135587657

Frequently Asked Questions

What is the IUPAC name of [1-[bis(4-methoxyphenyl)-phenylmethoxy]-7-hydroxyundecan-6-yl] acetate?
The IUPAC name of [1-[bis(4-methoxyphenyl)-phenylmethoxy]-7-hydroxyundecan-6-yl] acetate (CID 162096764) is [1-[bis(4-methoxyphenyl)-phenylmethoxy]-7-hydroxyundecan-6-yl] acetate.
What is the SMILES notation for [1-[bis(4-methoxyphenyl)-phenylmethoxy]-7-hydroxyundecan-6-yl] acetate?
The canonical SMILES for [1-[bis(4-methoxyphenyl)-phenylmethoxy]-7-hydroxyundecan-6-yl] acetate is CCCCC(O)C(CCCCCOC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)OC(C)=O.
What is the InChIKey of [1-[bis(4-methoxyphenyl)-phenylmethoxy]-7-hydroxyundecan-6-yl] acetate?
The InChIKey is ZEISJNYXLBFTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44O6/c1-5-6-15-32(36)33(40-26(2)35)16-11-8-12-25-39-34(27-13-9-7-10-14-27,28-17-21-30(37-3)22-18-28)29-19-23-31(38-4)24-20-29/h7,9-10,13-14,17-24,32-33,36H,5-6,8,11-12,15-16,25H2,1-4H3.
What are the key properties of [1-[bis(4-methoxyphenyl)-phenylmethoxy]-7-hydroxyundecan-6-yl] acetate?
[1-[bis(4-methoxyphenyl)-phenylmethoxy]-7-hydroxyundecan-6-yl] acetate has a molecular weight of 548.72 g/mol, XLogP of 7.06, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[bis(4-methoxyphenyl)-phenylmethoxy]-7-hydroxyundecan-6-yl] acetate is sourced from PubChem (CID 162096764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).