methyl 2-[3,5-dimethyl-5-(2-methyl-8-phenyloctyl)dioxolan-3-yl]acetate

C23H36O4 — CID 85128188

IUPACmethyl 2-[3,5-dimethyl-5-(2-methyl-8-phenyloctyl)dioxolan-3-yl]acetate
SMILESCOC(=O)CC1(C)CC(C)(CC(C)CCCCCCc2ccccc2)OO1
InChIInChI=1S/C23H36O4/c1-19(12-8-5-6-9-13-20-14-10-7-11-15-20)16-22(2)18-23(3,27-26-22)17-21(24)25-4/h7,10-11,14-15,19H,5-6,8-9,12-13,16-18H2,1-4H3
InChIKeyRYNXSVDLWWRGRW-UHFFFAOYSA-N
MW376.54 g/mol
LogP5.64
Rot. Bonds11

About methyl 2-[3,5-dimethyl-5-(2-methyl-8-phenyloctyl)dioxolan-3-yl]acetate

methyl 2-[3,5-dimethyl-5-(2-methyl-8-phenyloctyl)dioxolan-3-yl]acetate (PubChem CID 85128188) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is methyl 2-[3,5-dimethyl-5-(2-methyl-8-phenyloctyl)dioxolan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3,5-dimethyl-5-(2-methyl-8-phenyloctyl)dioxolan-3-yl]acetate
PubChem CID85128188
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Namemethyl 2-[3,5-dimethyl-5-(2-methyl-8-phenyloctyl)dioxolan-3-yl]acetate
SMILESCOC(=O)CC1(C)CC(C)(CC(C)CCCCCCc2ccccc2)OO1
InChIInChI=1S/C23H36O4/c1-19(12-8-5-6-9-13-20-14-10-7-11-15-20)16-22(2)18-23(3,27-26-22)17-21(24)25-4/h7,10-11,14-15,19H,5-6,8-9,12-13,16-18H2,1-4H3
InChIKeyRYNXSVDLWWRGRW-UHFFFAOYSA-N
XLogP5.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[3,5-dimethyl-5-(2-methyl-8-phenyloctyl)dioxolan-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Andavadoic Acid
CID 9969798
Epiplakinic Acid H
CID 10342789
Epiplakinic Acid G
CID 10410583
3-Phenyl-8-oxa-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 23449969
(3R,5R)-3,5-dimethyl-5-(12-phenyldodecyl)dihydrofuran-2(3H)-one
CID 11783315
Epiplakinic Acid E Methyl Ester
CID 10384925
Plakinic Acid D
CID 23427105
Epiplakinic Acid C
CID 44585481
Epiplakinic acid D
CID 70683403
2-[(3S,5S)-3,5-dimethyl-5-[(2R,4E,6E)-2,4,6-trimethyl-8-phenylocta-4,6-dienyl]dioxolan-3-yl]acetic acid
CID 127043575
methyl 2-[(3R,5R)-3,5-dimethyl-5-[(5E,9E)-2-methyl-10-phenyldeca-5,9-dienyl]dioxolan-3-yl]acetate
CID 15705117
(3R,5S)-3,5-dimethyl-5-(12-phenyldodecyl)dihydrofuran-2(3H)-one
CID 23583360

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,5-dimethyl-5-(2-methyl-8-phenyloctyl)dioxolan-3-yl]acetate?
The IUPAC name of methyl 2-[3,5-dimethyl-5-(2-methyl-8-phenyloctyl)dioxolan-3-yl]acetate (CID 85128188) is methyl 2-[3,5-dimethyl-5-(2-methyl-8-phenyloctyl)dioxolan-3-yl]acetate.
What is the SMILES notation for methyl 2-[3,5-dimethyl-5-(2-methyl-8-phenyloctyl)dioxolan-3-yl]acetate?
The canonical SMILES for methyl 2-[3,5-dimethyl-5-(2-methyl-8-phenyloctyl)dioxolan-3-yl]acetate is COC(=O)CC1(C)CC(C)(CC(C)CCCCCCc2ccccc2)OO1.
What is the InChIKey of methyl 2-[3,5-dimethyl-5-(2-methyl-8-phenyloctyl)dioxolan-3-yl]acetate?
The InChIKey is RYNXSVDLWWRGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4/c1-19(12-8-5-6-9-13-20-14-10-7-11-15-20)16-22(2)18-23(3,27-26-22)17-21(24)25-4/h7,10-11,14-15,19H,5-6,8-9,12-13,16-18H2,1-4H3.
What are the key properties of methyl 2-[3,5-dimethyl-5-(2-methyl-8-phenyloctyl)dioxolan-3-yl]acetate?
methyl 2-[3,5-dimethyl-5-(2-methyl-8-phenyloctyl)dioxolan-3-yl]acetate has a molecular weight of 376.54 g/mol, XLogP of 5.64, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,5-dimethyl-5-(2-methyl-8-phenyloctyl)dioxolan-3-yl]acetate is sourced from PubChem (CID 85128188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).