methyl 4-[4-(3-hydroxypropyl)phenyl]-2,8-dimethyl-4,6-diphenyldecanoate

C34H44O3 — CID 176587316

IUPACmethyl 4-[4-(3-hydroxypropyl)phenyl]-2,8-dimethyl-4,6-diphenyldecanoate
SMILESCCC(C)CC(CC(CC(C)C(=O)OC)(c1ccccc1)c1ccc(CCCO)cc1)c1ccccc1
InChIInChI=1S/C34H44O3/c1-5-26(2)23-30(29-14-8-6-9-15-29)25-34(24-27(3)33(36)37-4,31-16-10-7-11-17-31)32-20-18-28(19-21-32)13-12-22-35/h6-11,14-21,26-27,30,35H,5,12-13,22-25H2,1-4H3
InChIKeyWPZWEBSFOQUVDD-UHFFFAOYSA-N
MW500.72 g/mol
LogP7.71
Rot. Bonds14

About methyl 4-[4-(3-hydroxypropyl)phenyl]-2,8-dimethyl-4,6-diphenyldecanoate

methyl 4-[4-(3-hydroxypropyl)phenyl]-2,8-dimethyl-4,6-diphenyldecanoate (PubChem CID 176587316) has the molecular formula C34H44O3 and a molecular weight of 500.72 g/mol. Its IUPAC name is methyl 4-[4-(3-hydroxypropyl)phenyl]-2,8-dimethyl-4,6-diphenyldecanoate.

Molecular Properties

Compound Namemethyl 4-[4-(3-hydroxypropyl)phenyl]-2,8-dimethyl-4,6-diphenyldecanoate
PubChem CID176587316
Molecular FormulaC34H44O3
Molecular Weight500.72 g/mol
Exact Mass500.33
IUPAC Namemethyl 4-[4-(3-hydroxypropyl)phenyl]-2,8-dimethyl-4,6-diphenyldecanoate
SMILESCCC(C)CC(CC(CC(C)C(=O)OC)(c1ccccc1)c1ccc(CCCO)cc1)c1ccccc1
InChIInChI=1S/C34H44O3/c1-5-26(2)23-30(29-14-8-6-9-15-29)25-34(24-27(3)33(36)37-4,31-16-10-7-11-17-31)32-20-18-28(19-21-32)13-12-22-35/h6-11,14-21,26-27,30,35H,5,12-13,22-25H2,1-4H3
InChIKeyWPZWEBSFOQUVDD-UHFFFAOYSA-N
XLogP7.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.72
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-2,8-dimethyl-4,6-diphenyldecanoate
CID 176587327
methyl 4-(4-fluorophenyl)-4-[4-(10-hydroxydecoxy)phenyl]-2,8-dimethyl-6-phenyldecanoate
CID 176587304
5-O-ethyl 1-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate;methane;decakis(2-methoxyethanol);methyl 2,8-dimethyl-4,4,6-triphenyldecanoate;pentakis(propan-2-ol);titanium
CID 161400095
methyl 4,4-bis[3-[3-[tert-butyl(dimethyl)silyl]oxypropoxymethyl]phenyl]-2,8-dimethyl-6-phenyldecanoate
CID 176587333
5-O-butyl 1-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate
CID 158276501
methyl 4-(4-diethoxyphosphorylphenyl)-2,6-dimethyl-4-phenyloctanoate
CID 170659344
3-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-7-methyl-3,5-diphenylnonan-1-ol
CID 122498783
(3-methyl-7,7-diphenyldec-9-yn-5-yl)benzene
CID 158429198
methyl (2R)-2-[4-(4-hydroxybutyl)phenyl]propanoate
CID 129363390
1-tert-butyl-4-(3-methyl-7,7-diphenyldec-9-yn-5-yl)benzene
CID 161058351
methyl 4-hydroxy-2-(propylamino)butanoate;3-phenylpropan-1-ol
CID 174808720
lithium;1-O-[2-hydroxy-3-(trimethylsilylmethylsulfanyl)propyl] 5-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate;5-O-methyl 1-O-(oxiran-2-ylmethyl) 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate;trimethylsilylmethanethiol;hydroxide
CID 163931588

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(3-hydroxypropyl)phenyl]-2,8-dimethyl-4,6-diphenyldecanoate?
The IUPAC name of methyl 4-[4-(3-hydroxypropyl)phenyl]-2,8-dimethyl-4,6-diphenyldecanoate (CID 176587316) is methyl 4-[4-(3-hydroxypropyl)phenyl]-2,8-dimethyl-4,6-diphenyldecanoate.
What is the SMILES notation for methyl 4-[4-(3-hydroxypropyl)phenyl]-2,8-dimethyl-4,6-diphenyldecanoate?
The canonical SMILES for methyl 4-[4-(3-hydroxypropyl)phenyl]-2,8-dimethyl-4,6-diphenyldecanoate is CCC(C)CC(CC(CC(C)C(=O)OC)(c1ccccc1)c1ccc(CCCO)cc1)c1ccccc1.
What is the InChIKey of methyl 4-[4-(3-hydroxypropyl)phenyl]-2,8-dimethyl-4,6-diphenyldecanoate?
The InChIKey is WPZWEBSFOQUVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44O3/c1-5-26(2)23-30(29-14-8-6-9-15-29)25-34(24-27(3)33(36)37-4,31-16-10-7-11-17-31)32-20-18-28(19-21-32)13-12-22-35/h6-11,14-21,26-27,30,35H,5,12-13,22-25H2,1-4H3.
What are the key properties of methyl 4-[4-(3-hydroxypropyl)phenyl]-2,8-dimethyl-4,6-diphenyldecanoate?
methyl 4-[4-(3-hydroxypropyl)phenyl]-2,8-dimethyl-4,6-diphenyldecanoate has a molecular weight of 500.72 g/mol, XLogP of 7.71, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(3-hydroxypropyl)phenyl]-2,8-dimethyl-4,6-diphenyldecanoate is sourced from PubChem (CID 176587316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).