4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol;2-[[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol

C56H84O6 — CID 159694859

IUPAC4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol;2-[[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol
SMILESCCC(CC)(c1ccc(CCC(O)C(C)(C)C)c(C)c1)c1ccc(OCC(CO)CO)c(C)c1.CCC(CC)(c1ccc(O)c(C)c1)c1ccc(CCC(O)C(C)(C)C)c(C)c1
InChIInChI=1S/C30H46O4.C26H38O2/c1-8-30(9-2,26-13-14-27(22(4)17-26)34-20-23(18-31)19-32)25-12-10-24(21(3)16-25)11-15-28(33)29(5,6)7;1-8-26(9-2,22-13-14-23(27)19(4)17-22)21-12-10-20(18(3)16-21)11-15-24(28)25(5,6)7/h10,12-14,16-17,23,28,31-33H,8-9,11,15,18-20H2,1-7H3;10,12-14,16-17,24,27-28H,8-9,11,15H2,1-7H3
InChIKeyMWWMAYYCWRURGE-UHFFFAOYSA-N
MW853.28 g/mol
LogP12.18
Rot. Bonds19

About 4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol;2-[[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol

4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol;2-[[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol (PubChem CID 159694859) has the molecular formula C56H84O6 and a molecular weight of 853.28 g/mol. Its IUPAC name is 4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol;2-[[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol.

Molecular Properties

Compound Name4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol;2-[[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol
PubChem CID159694859
Molecular FormulaC56H84O6
Molecular Weight853.28 g/mol
Exact Mass852.63
IUPAC Name4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol;2-[[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol
SMILESCCC(CC)(c1ccc(CCC(O)C(C)(C)C)c(C)c1)c1ccc(OCC(CO)CO)c(C)c1.CCC(CC)(c1ccc(O)c(C)c1)c1ccc(CCC(O)C(C)(C)C)c(C)c1
InChIInChI=1S/C30H46O4.C26H38O2/c1-8-30(9-2,26-13-14-27(22(4)17-26)34-20-23(18-31)19-32)25-12-10-24(21(3)16-25)11-15-28(33)29(5,6)7;1-8-26(9-2,22-13-14-23(27)19(4)17-22)21-12-10-20(18(3)16-21)11-15-24(28)25(5,6)7/h10,12-14,16-17,23,28,31-33H,8-9,11,15,18-20H2,1-7H3;10,12-14,16-17,24,27-28H,8-9,11,15H2,1-7H3
InChIKeyMWWMAYYCWRURGE-UHFFFAOYSA-N
XLogP12.18
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.28
LogP ≤ 512.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol;2-[[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol with MolForge

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Related Compounds

5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentane-1,4-diol
CID 11705766
(3R)-4,4-dimethyl-1-[2-methyl-4-[3-(3-methyl-4-propoxyphenyl)pentan-3-yl]phenyl]pentan-3-ol
CID 91383126
(4S)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid
CID 56678872
sodium (4R)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoate
CID 58598234
(2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propane-1,2-diol
CID 102573858
4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]phenol
CID 66891866
4,4-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]pentan-3-yl]phenyl]pentan-3-ol
CID 69334960
(5S)-5-[[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]pyrrolidin-2-one
CID 58598438
2-[[4-[3-[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol
CID 155566184
3-[[4-[3-[4-[(3R)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
CID 90767229
1-[4-[3-[4-[[(4R)-2,2-dimethyl-1,3-oxazolidin-4-yl]methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4,4-dimethylpentan-3-ol
CID 143107061
4,4-dimethyl-1-[2-methyl-4-[3-(3-methyl-4-prop-2-enylphenyl)pentan-3-yl]phenyl]pentan-3-ol
CID 58598572

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol;2-[[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol?
The IUPAC name of 4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol;2-[[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol (CID 159694859) is 4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol;2-[[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol.
What is the SMILES notation for 4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol;2-[[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol?
The canonical SMILES for 4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol;2-[[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol is CCC(CC)(c1ccc(CCC(O)C(C)(C)C)c(C)c1)c1ccc(OCC(CO)CO)c(C)c1.CCC(CC)(c1ccc(O)c(C)c1)c1ccc(CCC(O)C(C)(C)C)c(C)c1.
What is the InChIKey of 4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol;2-[[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol?
The InChIKey is MWWMAYYCWRURGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O4.C26H38O2/c1-8-30(9-2,26-13-14-27(22(4)17-26)34-20-23(18-31)19-32)25-12-10-24(21(3)16-25)11-15-28(33)29(5,6)7;1-8-26(9-2,22-13-14-23(27)19(4)17-22)21-12-10-20(18(3)16-21)11-15-24(28)25(5,6)7/h10,12-14,16-17,23,28,31-33H,8-9,11,15,18-20H2,1-7H3;10,12-14,16-17,24,27-28H,8-9,11,15H2,1-7H3.
What are the key properties of 4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol;2-[[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol?
4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol;2-[[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol has a molecular weight of 853.28 g/mol, XLogP of 12.18, 19 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenol;2-[[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol is sourced from PubChem (CID 159694859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).