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

C29H42O — CID 58598572

IUPAC4,4-dimethyl-1-[2-methyl-4-[3-(3-methyl-4-prop-2-enylphenyl)pentan-3-yl]phenyl]pentan-3-ol
SMILESC=CCc1ccc(C(CC)(CC)c2ccc(CCC(O)C(C)(C)C)c(C)c2)cc1C
InChIInChI=1S/C29H42O/c1-9-12-23-13-16-25(19-21(23)4)29(10-2,11-3)26-17-14-24(22(5)20-26)15-18-27(30)28(6,7)8/h9,13-14,16-17,19-20,27,30H,1,10-12,15,18H2,2-8H3
InChIKeyQQNSJENBCYHQCL-UHFFFAOYSA-N
MW406.65 g/mol
LogP7.48
Rot. Bonds9

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

4,4-dimethyl-1-[2-methyl-4-[3-(3-methyl-4-prop-2-enylphenyl)pentan-3-yl]phenyl]pentan-3-ol (PubChem CID 58598572) has the molecular formula C29H42O and a molecular weight of 406.65 g/mol. Its IUPAC name is 4,4-dimethyl-1-[2-methyl-4-[3-(3-methyl-4-prop-2-enylphenyl)pentan-3-yl]phenyl]pentan-3-ol.

Molecular Properties

Compound Name4,4-dimethyl-1-[2-methyl-4-[3-(3-methyl-4-prop-2-enylphenyl)pentan-3-yl]phenyl]pentan-3-ol
PubChem CID58598572
Molecular FormulaC29H42O
Molecular Weight406.65 g/mol
Exact Mass406.32
IUPAC Name4,4-dimethyl-1-[2-methyl-4-[3-(3-methyl-4-prop-2-enylphenyl)pentan-3-yl]phenyl]pentan-3-ol
SMILESC=CCc1ccc(C(CC)(CC)c2ccc(CCC(O)C(C)(C)C)c(C)c2)cc1C
InChIInChI=1S/C29H42O/c1-9-12-23-13-16-25(19-21(23)4)29(10-2,11-3)26-17-14-24(22(5)20-26)15-18-27(30)28(6,7)8/h9,13-14,16-17,19-20,27,30H,1,10-12,15,18H2,2-8H3
InChIKeyQQNSJENBCYHQCL-UHFFFAOYSA-N
XLogP7.48
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.65
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Related Compounds

4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]phenol
CID 66891866
(3R)-4,4-dimethyl-1-[2-methyl-4-[3-(3-methyl-4-propoxyphenyl)pentan-3-yl]phenyl]pentan-3-ol
CID 91383126
3-[3-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]propanal
CID 89188442
5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentane-1,4-diol
CID 11705766
(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
ethane;methyl 2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate
CID 143366317
sodium [carboxy-[4-[4-[3-[4-[(3S)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]methyl]azanide
CID 87255538
1-[3-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]propane-1,2-dione
CID 58183937
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

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-[2-methyl-4-[3-(3-methyl-4-prop-2-enylphenyl)pentan-3-yl]phenyl]pentan-3-ol?
The IUPAC name of 4,4-dimethyl-1-[2-methyl-4-[3-(3-methyl-4-prop-2-enylphenyl)pentan-3-yl]phenyl]pentan-3-ol (CID 58598572) is 4,4-dimethyl-1-[2-methyl-4-[3-(3-methyl-4-prop-2-enylphenyl)pentan-3-yl]phenyl]pentan-3-ol.
What is the SMILES notation for 4,4-dimethyl-1-[2-methyl-4-[3-(3-methyl-4-prop-2-enylphenyl)pentan-3-yl]phenyl]pentan-3-ol?
The canonical SMILES for 4,4-dimethyl-1-[2-methyl-4-[3-(3-methyl-4-prop-2-enylphenyl)pentan-3-yl]phenyl]pentan-3-ol is C=CCc1ccc(C(CC)(CC)c2ccc(CCC(O)C(C)(C)C)c(C)c2)cc1C.
What is the InChIKey of 4,4-dimethyl-1-[2-methyl-4-[3-(3-methyl-4-prop-2-enylphenyl)pentan-3-yl]phenyl]pentan-3-ol?
The InChIKey is QQNSJENBCYHQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O/c1-9-12-23-13-16-25(19-21(23)4)29(10-2,11-3)26-17-14-24(22(5)20-26)15-18-27(30)28(6,7)8/h9,13-14,16-17,19-20,27,30H,1,10-12,15,18H2,2-8H3.
What are the key properties of 4,4-dimethyl-1-[2-methyl-4-[3-(3-methyl-4-prop-2-enylphenyl)pentan-3-yl]phenyl]pentan-3-ol?
4,4-dimethyl-1-[2-methyl-4-[3-(3-methyl-4-prop-2-enylphenyl)pentan-3-yl]phenyl]pentan-3-ol has a molecular weight of 406.65 g/mol, XLogP of 7.48, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-[2-methyl-4-[3-(3-methyl-4-prop-2-enylphenyl)pentan-3-yl]phenyl]pentan-3-ol is sourced from PubChem (CID 58598572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).