[3-octoxy-2-[2-[2-(2-octoxyphenoxy)ethoxy]ethoxy]phenyl]methanol

C33H52O6 — CID 102217189

IUPAC[3-octoxy-2-[2-[2-(2-octoxyphenoxy)ethoxy]ethoxy]phenyl]methanol
SMILESCCCCCCCCOc1ccccc1OCCOCCOc1c(CO)cccc1OCCCCCCCC
InChIInChI=1S/C33H52O6/c1-3-5-7-9-11-15-22-36-30-19-13-14-20-31(30)38-26-24-35-25-27-39-33-29(28-34)18-17-21-32(33)37-23-16-12-10-8-6-4-2/h13-14,17-21,34H,3-12,15-16,22-28H2,1-2H3
InChIKeyVONVIRHNOPVHHD-UHFFFAOYSA-N
MW544.77 g/mol
LogP8.13
Rot. Bonds25

About [3-octoxy-2-[2-[2-(2-octoxyphenoxy)ethoxy]ethoxy]phenyl]methanol

[3-octoxy-2-[2-[2-(2-octoxyphenoxy)ethoxy]ethoxy]phenyl]methanol (PubChem CID 102217189) has the molecular formula C33H52O6 and a molecular weight of 544.77 g/mol. Its IUPAC name is [3-octoxy-2-[2-[2-(2-octoxyphenoxy)ethoxy]ethoxy]phenyl]methanol.

Molecular Properties

Compound Name[3-octoxy-2-[2-[2-(2-octoxyphenoxy)ethoxy]ethoxy]phenyl]methanol
PubChem CID102217189
Molecular FormulaC33H52O6
Molecular Weight544.77 g/mol
Exact Mass544.38
IUPAC Name[3-octoxy-2-[2-[2-(2-octoxyphenoxy)ethoxy]ethoxy]phenyl]methanol
SMILESCCCCCCCCOc1ccccc1OCCOCCOc1c(CO)cccc1OCCCCCCCC
InChIInChI=1S/C33H52O6/c1-3-5-7-9-11-15-22-36-30-19-13-14-20-31(30)38-26-24-35-25-27-39-33-29(28-34)18-17-21-32(33)37-23-16-12-10-8-6-4-2/h13-14,17-21,34H,3-12,15-16,22-28H2,1-2H3
InChIKeyVONVIRHNOPVHHD-UHFFFAOYSA-N
XLogP8.13
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.77
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxy-2-nonoxyphenyl)methanol
CID 43471510
(2-octoxyphenyl)methanol
CID 43128604
[2-(2-butoxyethoxy)phenyl]methanol
CID 29003825
1,2-bis[2-(2-chloroethoxy)ethoxy]-3-pentadecylbenzene
CID 15138491
1,2,3-tridodecoxybenzene
CID 11308140
1,2,3-trihexadecoxybenzene
CID 15518170
(2-decoxy-3-methylphenyl)methanol
CID 115956202
2-(2-naphthalen-1-yloxyethoxy)ethyl octadecyl hydrogen phosphate
CID 122612460
(3-chloro-2-octoxyphenyl)methanol
CID 112612718
(3-fluoro-2-heptoxyphenyl)methanol
CID 112612964
2-[2-[2-[2-[2-[2-[2-[2-(2-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 20520040
2-[2-[2-(2-naphthalen-1-yloxyethoxy)ethoxy]ethoxy]ethyl pentyl hydrogen phosphate
CID 122610959

Frequently Asked Questions

What is the IUPAC name of [3-octoxy-2-[2-[2-(2-octoxyphenoxy)ethoxy]ethoxy]phenyl]methanol?
The IUPAC name of [3-octoxy-2-[2-[2-(2-octoxyphenoxy)ethoxy]ethoxy]phenyl]methanol (CID 102217189) is [3-octoxy-2-[2-[2-(2-octoxyphenoxy)ethoxy]ethoxy]phenyl]methanol.
What is the SMILES notation for [3-octoxy-2-[2-[2-(2-octoxyphenoxy)ethoxy]ethoxy]phenyl]methanol?
The canonical SMILES for [3-octoxy-2-[2-[2-(2-octoxyphenoxy)ethoxy]ethoxy]phenyl]methanol is CCCCCCCCOc1ccccc1OCCOCCOc1c(CO)cccc1OCCCCCCCC.
What is the InChIKey of [3-octoxy-2-[2-[2-(2-octoxyphenoxy)ethoxy]ethoxy]phenyl]methanol?
The InChIKey is VONVIRHNOPVHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O6/c1-3-5-7-9-11-15-22-36-30-19-13-14-20-31(30)38-26-24-35-25-27-39-33-29(28-34)18-17-21-32(33)37-23-16-12-10-8-6-4-2/h13-14,17-21,34H,3-12,15-16,22-28H2,1-2H3.
What are the key properties of [3-octoxy-2-[2-[2-(2-octoxyphenoxy)ethoxy]ethoxy]phenyl]methanol?
[3-octoxy-2-[2-[2-(2-octoxyphenoxy)ethoxy]ethoxy]phenyl]methanol has a molecular weight of 544.77 g/mol, XLogP of 8.13, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-octoxy-2-[2-[2-(2-octoxyphenoxy)ethoxy]ethoxy]phenyl]methanol is sourced from PubChem (CID 102217189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).