5-O-butyl 1-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate

C39H52O4 — CID 158276501

IUPAC5-O-butyl 1-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate
SMILESCCCCOC(=O)C(C)CC(C)(CC(CC(CC(C)CC)c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C39H52O4/c1-7-9-25-43-36(40)31(4)27-38(5,37(41)42-6)29-39(34-21-15-11-16-22-34,35-23-17-12-18-24-35)28-33(26-30(3)8-2)32-19-13-10-14-20-32/h10-24,30-31,33H,7-9,25-29H2,1-6H3
InChIKeyMEDDIAXRMFTFIM-UHFFFAOYSA-N
MW584.84 g/mol
LogP9.52
Rot. Bonds17

About 5-O-butyl 1-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate

5-O-butyl 1-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate (PubChem CID 158276501) has the molecular formula C39H52O4 and a molecular weight of 584.84 g/mol. Its IUPAC name is 5-O-butyl 1-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate.

Molecular Properties

Compound Name5-O-butyl 1-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate
PubChem CID158276501
Molecular FormulaC39H52O4
Molecular Weight584.84 g/mol
Exact Mass584.39
IUPAC Name5-O-butyl 1-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate
SMILESCCCCOC(=O)C(C)CC(C)(CC(CC(CC(C)CC)c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C39H52O4/c1-7-9-25-43-36(40)31(4)27-38(5,37(41)42-6)29-39(34-21-15-11-16-22-34,35-23-17-12-18-24-35)28-33(26-30(3)8-2)32-19-13-10-14-20-32/h10-24,30-31,33H,7-9,25-29H2,1-6H3
InChIKeyMEDDIAXRMFTFIM-UHFFFAOYSA-N
XLogP9.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.84
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-O-butyl 1-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate with MolForge

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Related Compounds

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-(3-hydroxypropyl)phenyl]-2,8-dimethyl-4,6-diphenyldecanoate
CID 176587316
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
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
methyl 4,4-bis[3-[3-[tert-butyl(dimethyl)silyl]oxypropoxymethyl]phenyl]-2,8-dimethyl-6-phenyldecanoate
CID 176587333
butan-2-ylbenzene;butyl 2,2-dimethylbutanoate;butyl 2-methylbutanoate;2-methylbutan-2-ylbenzene;methyl 2-methylbutanoate
CID 159004277
5-O-heptyl 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate
CID 59107239
butyl (2R)-3,3-dimethyl-2-phenylbutanoate
CID 66805431
5,7-bis(methoxycarbonyl)-5,7-dimethyl-9-phenyltetradecan-3-olate
CID 140785408
(3-methyl-7,7-diphenyldec-9-yn-5-yl)benzene
CID 158429198
butyl 3-tert-butyl-3-hydroxy-4,4-dimethyl-2-phenylpentanoate
CID 174975503

Frequently Asked Questions

What is the IUPAC name of 5-O-butyl 1-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate?
The IUPAC name of 5-O-butyl 1-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate (CID 158276501) is 5-O-butyl 1-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate.
What is the SMILES notation for 5-O-butyl 1-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate?
The canonical SMILES for 5-O-butyl 1-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate is CCCCOC(=O)C(C)CC(C)(CC(CC(CC(C)CC)c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC.
What is the InChIKey of 5-O-butyl 1-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate?
The InChIKey is MEDDIAXRMFTFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52O4/c1-7-9-25-43-36(40)31(4)27-38(5,37(41)42-6)29-39(34-21-15-11-16-22-34,35-23-17-12-18-24-35)28-33(26-30(3)8-2)32-19-13-10-14-20-32/h10-24,30-31,33H,7-9,25-29H2,1-6H3.
What are the key properties of 5-O-butyl 1-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate?
5-O-butyl 1-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate has a molecular weight of 584.84 g/mol, XLogP of 9.52, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-butyl 1-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate is sourced from PubChem (CID 158276501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).