2,3-bis[5-(2-butylphenoxy)nonan-5-yl]phenol

C44H66O3 — CID 67178803

IUPAC2,3-bis[5-(2-butylphenoxy)nonan-5-yl]phenol
SMILESCCCCc1ccccc1OC(CCCC)(CCCC)c1cccc(O)c1C(CCCC)(CCCC)Oc1ccccc1CCCC
InChIInChI=1S/C44H66O3/c1-7-13-24-36-26-19-21-30-40(36)46-43(32-15-9-3,33-16-10-4)38-28-23-29-39(45)42(38)44(34-17-11-5,35-18-12-6)47-41-31-22-20-27-37(41)25-14-8-2/h19-23,26-31,45H,7-18,24-25,32-35H2,1-6H3
InChIKeyJUTALMFBLCCIGE-UHFFFAOYSA-N
MW643.01 g/mol
LogP13.39
Rot. Bonds24

About 2,3-bis[5-(2-butylphenoxy)nonan-5-yl]phenol

2,3-bis[5-(2-butylphenoxy)nonan-5-yl]phenol (PubChem CID 67178803) has the molecular formula C44H66O3 and a molecular weight of 643.01 g/mol. Its IUPAC name is 2,3-bis[5-(2-butylphenoxy)nonan-5-yl]phenol.

Molecular Properties

Compound Name2,3-bis[5-(2-butylphenoxy)nonan-5-yl]phenol
PubChem CID67178803
Molecular FormulaC44H66O3
Molecular Weight643.01 g/mol
Exact Mass642.50
IUPAC Name2,3-bis[5-(2-butylphenoxy)nonan-5-yl]phenol
SMILESCCCCc1ccccc1OC(CCCC)(CCCC)c1cccc(O)c1C(CCCC)(CCCC)Oc1ccccc1CCCC
InChIInChI=1S/C44H66O3/c1-7-13-24-36-26-19-21-30-40(36)46-43(32-15-9-3,33-16-10-4)38-28-23-29-39(45)42(38)44(34-17-11-5,35-18-12-6)47-41-31-22-20-27-37(41)25-14-8-2/h19-23,26-31,45H,7-18,24-25,32-35H2,1-6H3
InChIKeyJUTALMFBLCCIGE-UHFFFAOYSA-N
XLogP13.39
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.01
LogP ≤ 513.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2-propylphenoxy)heptan-4-yl]phenol
CID 67178327
CID 66773753
CID 66773753
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CID 162716167
2-butyl-6-(3-butyl-2-hydroxyphenoxy)phenol
CID 171777158
CID 18982445
CID 18982445
CID 173038045
CID 173038045
2-tert-butyl-3-nonylphenol
CID 150872346
5-(2-butylphenyl)nonan-5-amine;hydrate
CID 173000682
2-[2-(2,3-dibutylphenyl)butan-2-yl]phenol
CID 67180305
2,3,4-tris[2-methyl-2-(2-nonylphenoxy)propyl]phenol
CID 87300494
3-butyl-2-ethenylphenol
CID 23312031
1-butyl-2-nonoxybenzene
CID 118255282

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[5-(2-butylphenoxy)nonan-5-yl]phenol?
The IUPAC name of 2,3-bis[5-(2-butylphenoxy)nonan-5-yl]phenol (CID 67178803) is 2,3-bis[5-(2-butylphenoxy)nonan-5-yl]phenol.
What is the SMILES notation for 2,3-bis[5-(2-butylphenoxy)nonan-5-yl]phenol?
The canonical SMILES for 2,3-bis[5-(2-butylphenoxy)nonan-5-yl]phenol is CCCCc1ccccc1OC(CCCC)(CCCC)c1cccc(O)c1C(CCCC)(CCCC)Oc1ccccc1CCCC.
What is the InChIKey of 2,3-bis[5-(2-butylphenoxy)nonan-5-yl]phenol?
The InChIKey is JUTALMFBLCCIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H66O3/c1-7-13-24-36-26-19-21-30-40(36)46-43(32-15-9-3,33-16-10-4)38-28-23-29-39(45)42(38)44(34-17-11-5,35-18-12-6)47-41-31-22-20-27-37(41)25-14-8-2/h19-23,26-31,45H,7-18,24-25,32-35H2,1-6H3.
What are the key properties of 2,3-bis[5-(2-butylphenoxy)nonan-5-yl]phenol?
2,3-bis[5-(2-butylphenoxy)nonan-5-yl]phenol has a molecular weight of 643.01 g/mol, XLogP of 13.39, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[5-(2-butylphenoxy)nonan-5-yl]phenol is sourced from PubChem (CID 67178803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).