4,4-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]pentan-3-yl]phenyl]pentan-3-ol

C31H46O3 — CID 69334960

IUPAC4,4-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]pentan-3-yl]phenyl]pentan-3-ol
SMILESCCC(CC)(c1ccc(CCC(O)C(C)(C)C)c(C)c1)c1ccc(OCC2CCCO2)c(C)c1
InChIInChI=1S/C31H46O3/c1-8-31(9-2,25-14-12-24(22(3)19-25)13-17-29(32)30(5,6)7)26-15-16-28(23(4)20-26)34-21-27-11-10-18-33-27/h12,14-16,19-20,27,29,32H,8-11,13,17-18,21H2,1-7H3
InChIKeyAXNWPHGZYIXTHE-UHFFFAOYSA-N
MW466.71 g/mol
LogP7.31
Rot. Bonds10

About 4,4-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]pentan-3-yl]phenyl]pentan-3-ol

4,4-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]pentan-3-yl]phenyl]pentan-3-ol (PubChem CID 69334960) has the molecular formula C31H46O3 and a molecular weight of 466.71 g/mol. Its IUPAC name is 4,4-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]pentan-3-yl]phenyl]pentan-3-ol.

Molecular Properties

Compound Name4,4-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]pentan-3-yl]phenyl]pentan-3-ol
PubChem CID69334960
Molecular FormulaC31H46O3
Molecular Weight466.71 g/mol
Exact Mass466.34
IUPAC Name4,4-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]pentan-3-yl]phenyl]pentan-3-ol
SMILESCCC(CC)(c1ccc(CCC(O)C(C)(C)C)c(C)c1)c1ccc(OCC2CCCO2)c(C)c1
InChIInChI=1S/C31H46O3/c1-8-31(9-2,25-14-12-24(22(3)19-25)13-17-29(32)30(5,6)7)26-15-16-28(23(4)20-26)34-21-27-11-10-18-33-27/h12,14-16,19-20,27,29,32H,8-11,13,17-18,21H2,1-7H3
InChIKeyAXNWPHGZYIXTHE-UHFFFAOYSA-N
XLogP7.31
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.71
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4,4-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]pentan-3-yl]phenyl]pentan-3-ol with MolForge

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Related Compounds

3-[[4-[3-[4-[(3R)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
CID 90767229
(5S)-5-[[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]pyrrolidin-2-one
CID 58598438
(3R)-4,4-dimethyl-1-[2-methyl-4-[3-(3-methyl-4-propoxyphenyl)pentan-3-yl]phenyl]pentan-3-ol
CID 91383126
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
5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentane-1,4-diol
CID 11705766
3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol
CID 69334594
(4S)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid
CID 56678872
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
4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]phenol
CID 66891866
sodium (4R)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoate
CID 58598234
3,3-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-[2-(oxan-2-yloxy)ethoxy]phenyl]pentan-3-yl]phenoxy]butan-2-ol
CID 10940205
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 4,4-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]pentan-3-yl]phenyl]pentan-3-ol?
The IUPAC name of 4,4-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]pentan-3-yl]phenyl]pentan-3-ol (CID 69334960) is 4,4-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]pentan-3-yl]phenyl]pentan-3-ol.
What is the SMILES notation for 4,4-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]pentan-3-yl]phenyl]pentan-3-ol?
The canonical SMILES for 4,4-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]pentan-3-yl]phenyl]pentan-3-ol is CCC(CC)(c1ccc(CCC(O)C(C)(C)C)c(C)c1)c1ccc(OCC2CCCO2)c(C)c1.
What is the InChIKey of 4,4-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]pentan-3-yl]phenyl]pentan-3-ol?
The InChIKey is AXNWPHGZYIXTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O3/c1-8-31(9-2,25-14-12-24(22(3)19-25)13-17-29(32)30(5,6)7)26-15-16-28(23(4)20-26)34-21-27-11-10-18-33-27/h12,14-16,19-20,27,29,32H,8-11,13,17-18,21H2,1-7H3.
What are the key properties of 4,4-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]pentan-3-yl]phenyl]pentan-3-ol?
4,4-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]pentan-3-yl]phenyl]pentan-3-ol has a molecular weight of 466.71 g/mol, XLogP of 7.31, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]pentan-3-yl]phenyl]pentan-3-ol is sourced from PubChem (CID 69334960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).