5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentane-1,4-diol

C31H48O4 — CID 11705766

IUPAC5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentane-1,4-diol
SMILESCCC(CC)(c1ccc(CCC(O)C(C)(C)C)c(C)c1)c1ccc(OCC(O)CCCO)c(C)c1
InChIInChI=1S/C31H48O4/c1-8-31(9-2,25-14-12-24(22(3)19-25)13-17-29(34)30(5,6)7)26-15-16-28(23(4)20-26)35-21-27(33)11-10-18-32/h12,14-16,19-20,27,29,32-34H,8-11,13,17-18,21H2,1-7H3
InChIKeyCORPIAFHVRNQBN-UHFFFAOYSA-N
MW484.72 g/mol
LogP6.26
Rot. Bonds13

About 5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentane-1,4-diol

5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentane-1,4-diol (PubChem CID 11705766) has the molecular formula C31H48O4 and a molecular weight of 484.72 g/mol. Its IUPAC name is 5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentane-1,4-diol.

Molecular Properties

Compound Name5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentane-1,4-diol
PubChem CID11705766
Molecular FormulaC31H48O4
Molecular Weight484.72 g/mol
Exact Mass484.36
IUPAC Name5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentane-1,4-diol
SMILESCCC(CC)(c1ccc(CCC(O)C(C)(C)C)c(C)c1)c1ccc(OCC(O)CCCO)c(C)c1
InChIInChI=1S/C31H48O4/c1-8-31(9-2,25-14-12-24(22(3)19-25)13-17-29(34)30(5,6)7)26-15-16-28(23(4)20-26)35-21-27(33)11-10-18-32/h12,14-16,19-20,27,29,32-34H,8-11,13,17-18,21H2,1-7H3
InChIKeyCORPIAFHVRNQBN-UHFFFAOYSA-N
XLogP6.26
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.72
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentane-1,4-diol with MolForge

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Related Compounds

(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
(3R)-4,4-dimethyl-1-[2-methyl-4-[3-(3-methyl-4-propoxyphenyl)pentan-3-yl]phenyl]pentan-3-ol
CID 91383126
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
(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
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
methyl 3-[4-[3-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate
CID 69333758

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentane-1,4-diol?
The IUPAC name of 5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentane-1,4-diol (CID 11705766) is 5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentane-1,4-diol.
What is the SMILES notation for 5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentane-1,4-diol?
The canonical SMILES for 5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentane-1,4-diol is CCC(CC)(c1ccc(CCC(O)C(C)(C)C)c(C)c1)c1ccc(OCC(O)CCCO)c(C)c1.
What is the InChIKey of 5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentane-1,4-diol?
The InChIKey is CORPIAFHVRNQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O4/c1-8-31(9-2,25-14-12-24(22(3)19-25)13-17-29(34)30(5,6)7)26-15-16-28(23(4)20-26)35-21-27(33)11-10-18-32/h12,14-16,19-20,27,29,32-34H,8-11,13,17-18,21H2,1-7H3.
What are the key properties of 5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentane-1,4-diol?
5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentane-1,4-diol has a molecular weight of 484.72 g/mol, XLogP of 6.26, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentane-1,4-diol is sourced from PubChem (CID 11705766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).