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

C29H44O2 — CID 91383126

IUPAC(3R)-4,4-dimethyl-1-[2-methyl-4-[3-(3-methyl-4-propoxyphenyl)pentan-3-yl]phenyl]pentan-3-ol
SMILESCCCOc1ccc(C(CC)(CC)c2ccc(CC[C@@H](O)C(C)(C)C)c(C)c2)cc1C
InChIInChI=1S/C29H44O2/c1-9-18-31-26-16-15-25(20-22(26)5)29(10-2,11-3)24-14-12-23(21(4)19-24)13-17-27(30)28(6,7)8/h12,14-16,19-20,27,30H,9-11,13,17-18H2,1-8H3/t27-/m1/s1
InChIKeyYGZZMXWRZFETJV-HHHXNRCGSA-N
MW424.67 g/mol
LogP7.54
Rot. Bonds10

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

(3R)-4,4-dimethyl-1-[2-methyl-4-[3-(3-methyl-4-propoxyphenyl)pentan-3-yl]phenyl]pentan-3-ol (PubChem CID 91383126) has the molecular formula C29H44O2 and a molecular weight of 424.67 g/mol. Its IUPAC name is (3R)-4,4-dimethyl-1-[2-methyl-4-[3-(3-methyl-4-propoxyphenyl)pentan-3-yl]phenyl]pentan-3-ol.

Molecular Properties

Compound Name(3R)-4,4-dimethyl-1-[2-methyl-4-[3-(3-methyl-4-propoxyphenyl)pentan-3-yl]phenyl]pentan-3-ol
PubChem CID91383126
Molecular FormulaC29H44O2
Molecular Weight424.67 g/mol
Exact Mass424.33
IUPAC Name(3R)-4,4-dimethyl-1-[2-methyl-4-[3-(3-methyl-4-propoxyphenyl)pentan-3-yl]phenyl]pentan-3-ol
SMILESCCCOc1ccc(C(CC)(CC)c2ccc(CC[C@@H](O)C(C)(C)C)c(C)c2)cc1C
InChIInChI=1S/C29H44O2/c1-9-18-31-26-16-15-25(20-22(26)5)29(10-2,11-3)24-14-12-23(21(4)19-24)13-17-27(30)28(6,7)8/h12,14-16,19-20,27,30H,9-11,13,17-18H2,1-8H3/t27-/m1/s1
InChIKeyYGZZMXWRZFETJV-HHHXNRCGSA-N
XLogP7.54
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

hydroperoxyethane;2-methyl-4-[3-(3-methyl-4-propoxyphenyl)pentan-3-yl]-1-(3,4,4-trimethylpentyl)benzene
CID 143107299
5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentane-1,4-diol
CID 11705766
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
(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]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
sodium (4R)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoate
CID 58598234
(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
1-[4-[3-[4-(5-aminopentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4-methylpentan-3-ol
CID 163915654

Frequently Asked Questions

What is the IUPAC name of (3R)-4,4-dimethyl-1-[2-methyl-4-[3-(3-methyl-4-propoxyphenyl)pentan-3-yl]phenyl]pentan-3-ol?
The IUPAC name of (3R)-4,4-dimethyl-1-[2-methyl-4-[3-(3-methyl-4-propoxyphenyl)pentan-3-yl]phenyl]pentan-3-ol (CID 91383126) is (3R)-4,4-dimethyl-1-[2-methyl-4-[3-(3-methyl-4-propoxyphenyl)pentan-3-yl]phenyl]pentan-3-ol.
What is the SMILES notation for (3R)-4,4-dimethyl-1-[2-methyl-4-[3-(3-methyl-4-propoxyphenyl)pentan-3-yl]phenyl]pentan-3-ol?
The canonical SMILES for (3R)-4,4-dimethyl-1-[2-methyl-4-[3-(3-methyl-4-propoxyphenyl)pentan-3-yl]phenyl]pentan-3-ol is CCCOc1ccc(C(CC)(CC)c2ccc(CC[C@@H](O)C(C)(C)C)c(C)c2)cc1C.
What is the InChIKey of (3R)-4,4-dimethyl-1-[2-methyl-4-[3-(3-methyl-4-propoxyphenyl)pentan-3-yl]phenyl]pentan-3-ol?
The InChIKey is YGZZMXWRZFETJV-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H44O2/c1-9-18-31-26-16-15-25(20-22(26)5)29(10-2,11-3)24-14-12-23(21(4)19-24)13-17-27(30)28(6,7)8/h12,14-16,19-20,27,30H,9-11,13,17-18H2,1-8H3/t27-/m1/s1.
What are the key properties of (3R)-4,4-dimethyl-1-[2-methyl-4-[3-(3-methyl-4-propoxyphenyl)pentan-3-yl]phenyl]pentan-3-ol?
(3R)-4,4-dimethyl-1-[2-methyl-4-[3-(3-methyl-4-propoxyphenyl)pentan-3-yl]phenyl]pentan-3-ol has a molecular weight of 424.67 g/mol, XLogP of 7.54, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4,4-dimethyl-1-[2-methyl-4-[3-(3-methyl-4-propoxyphenyl)pentan-3-yl]phenyl]pentan-3-ol is sourced from PubChem (CID 91383126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).