2-[(3R)-3,7-dimethyloctyl]-3-[2-[3-hydroxy-2-(5-methyl-2-propan-2-ylphenyl)-5-pentylphenoxy]ethoxy]-5-pentylphenol

C44H66O4 — CID 172870087

IUPAC2-[(3R)-3,7-dimethyloctyl]-3-[2-[3-hydroxy-2-(5-methyl-2-propan-2-ylphenyl)-5-pentylphenoxy]ethoxy]-5-pentylphenol
SMILESCCCCCc1cc(O)c(CC[C@H](C)CCCC(C)C)c(OCCOc2cc(CCCCC)cc(O)c2-c2cc(C)ccc2C(C)C)c1
InChIInChI=1S/C44H66O4/c1-9-11-13-18-35-27-40(45)38(23-20-33(7)17-15-16-31(3)4)42(29-35)47-24-25-48-43-30-36(19-14-12-10-2)28-41(46)44(43)39-26-34(8)21-22-37(39)32(5)6/h21-22,26-33,45-46H,9-20,23-25H2,1-8H3/t33-/m1/s1
InChIKeyIVYVJYWUXNSHSU-MGBGTMOVSA-N
MW659.01 g/mol
LogP12.51
Rot. Bonds22

About 2-[(3R)-3,7-dimethyloctyl]-3-[2-[3-hydroxy-2-(5-methyl-2-propan-2-ylphenyl)-5-pentylphenoxy]ethoxy]-5-pentylphenol

2-[(3R)-3,7-dimethyloctyl]-3-[2-[3-hydroxy-2-(5-methyl-2-propan-2-ylphenyl)-5-pentylphenoxy]ethoxy]-5-pentylphenol (PubChem CID 172870087) has the molecular formula C44H66O4 and a molecular weight of 659.01 g/mol. Its IUPAC name is 2-[(3R)-3,7-dimethyloctyl]-3-[2-[3-hydroxy-2-(5-methyl-2-propan-2-ylphenyl)-5-pentylphenoxy]ethoxy]-5-pentylphenol.

Molecular Properties

Compound Name2-[(3R)-3,7-dimethyloctyl]-3-[2-[3-hydroxy-2-(5-methyl-2-propan-2-ylphenyl)-5-pentylphenoxy]ethoxy]-5-pentylphenol
PubChem CID172870087
Molecular FormulaC44H66O4
Molecular Weight659.01 g/mol
Exact Mass658.50
IUPAC Name2-[(3R)-3,7-dimethyloctyl]-3-[2-[3-hydroxy-2-(5-methyl-2-propan-2-ylphenyl)-5-pentylphenoxy]ethoxy]-5-pentylphenol
SMILESCCCCCc1cc(O)c(CC[C@H](C)CCCC(C)C)c(OCCOc2cc(CCCCC)cc(O)c2-c2cc(C)ccc2C(C)C)c1
InChIInChI=1S/C44H66O4/c1-9-11-13-18-35-27-40(45)38(23-20-33(7)17-15-16-31(3)4)42(29-35)47-24-25-48-43-30-36(19-14-12-10-2)28-41(46)44(43)39-26-34(8)21-22-37(39)32(5)6/h21-22,26-33,45-46H,9-20,23-25H2,1-8H3/t33-/m1/s1
InChIKeyIVYVJYWUXNSHSU-MGBGTMOVSA-N
XLogP12.51
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.01
LogP ≤ 512.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[(6aR,9S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl]oxy]ethoxy]-2-(5-methyl-2-propan-2-ylphenyl)-5-pentylphenol;3-[2-[[(6aR,9R,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl]oxy]ethoxy]-2-(5-methyl-2-propan-2-ylphenyl)-5-pentylphenol
CID 172870138
1-O-(3,5-dihydroxyphenyl) 2-O-[2-[(3S)-3,7-dimethyloctyl]-3-hydroxy-5-pentylphenyl] oxalate;1-O-(3,5-dihydroxyphenyl) 2-O-[2-[(3R)-3,7-dimethyloctyl]-3-hydroxy-5-pentylphenyl] oxalate
CID 172870156
3-[2-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]ethoxy]-2-[(3S)-3,7-dimethyloctyl]-5-pentylphenol;3-[2-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]ethoxy]-2-[(3R)-3,7-dimethyloctyl]-5-pentylphenol
CID 172870044
2-decyl-5-nonylbenzene-1,3-diol
CID 174774661
3-methoxy-2-pentyl-5-propylphenol
CID 134929797
(1R)-1-(2-butoxy-4-methylphenyl)ethanamine
CID 63639629
3-decoxy-2-(3-methylbutyl)-5-[(E)-2-phenylethenyl]phenol
CID 150279149
4-hexyl-2-propan-2-ylphenol
CID 154277952
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl N-[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]methyl]-N-methylcarbamate
CID 155461217
ethyl (2S)-2-[[[3-hydroxy-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylphenoxy]-methylphosphoryl]amino]propanoate
CID 155575838
2-(2-hydroxy-6-methoxy-4-pentylphenyl)-3-propan-2-ylbenzonitrile
CID 164725449
2-[2-(2,6-dimethoxy-4-pentylphenyl)-4-methylphenyl](1,3-13C2)propan-2-ol
CID 171600725

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3,7-dimethyloctyl]-3-[2-[3-hydroxy-2-(5-methyl-2-propan-2-ylphenyl)-5-pentylphenoxy]ethoxy]-5-pentylphenol?
The IUPAC name of 2-[(3R)-3,7-dimethyloctyl]-3-[2-[3-hydroxy-2-(5-methyl-2-propan-2-ylphenyl)-5-pentylphenoxy]ethoxy]-5-pentylphenol (CID 172870087) is 2-[(3R)-3,7-dimethyloctyl]-3-[2-[3-hydroxy-2-(5-methyl-2-propan-2-ylphenyl)-5-pentylphenoxy]ethoxy]-5-pentylphenol.
What is the SMILES notation for 2-[(3R)-3,7-dimethyloctyl]-3-[2-[3-hydroxy-2-(5-methyl-2-propan-2-ylphenyl)-5-pentylphenoxy]ethoxy]-5-pentylphenol?
The canonical SMILES for 2-[(3R)-3,7-dimethyloctyl]-3-[2-[3-hydroxy-2-(5-methyl-2-propan-2-ylphenyl)-5-pentylphenoxy]ethoxy]-5-pentylphenol is CCCCCc1cc(O)c(CC[C@H](C)CCCC(C)C)c(OCCOc2cc(CCCCC)cc(O)c2-c2cc(C)ccc2C(C)C)c1.
What is the InChIKey of 2-[(3R)-3,7-dimethyloctyl]-3-[2-[3-hydroxy-2-(5-methyl-2-propan-2-ylphenyl)-5-pentylphenoxy]ethoxy]-5-pentylphenol?
The InChIKey is IVYVJYWUXNSHSU-MGBGTMOVSA-N. The full InChI is InChI=1S/C44H66O4/c1-9-11-13-18-35-27-40(45)38(23-20-33(7)17-15-16-31(3)4)42(29-35)47-24-25-48-43-30-36(19-14-12-10-2)28-41(46)44(43)39-26-34(8)21-22-37(39)32(5)6/h21-22,26-33,45-46H,9-20,23-25H2,1-8H3/t33-/m1/s1.
What are the key properties of 2-[(3R)-3,7-dimethyloctyl]-3-[2-[3-hydroxy-2-(5-methyl-2-propan-2-ylphenyl)-5-pentylphenoxy]ethoxy]-5-pentylphenol?
2-[(3R)-3,7-dimethyloctyl]-3-[2-[3-hydroxy-2-(5-methyl-2-propan-2-ylphenyl)-5-pentylphenoxy]ethoxy]-5-pentylphenol has a molecular weight of 659.01 g/mol, XLogP of 12.51, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3,7-dimethyloctyl]-3-[2-[3-hydroxy-2-(5-methyl-2-propan-2-ylphenyl)-5-pentylphenoxy]ethoxy]-5-pentylphenol is sourced from PubChem (CID 172870087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).