methyl 2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]octadecanoate

C31H52O4 — CID 67893377

IUPACmethyl 2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]octadecanoate
SMILESCCCCCCCCCCCCCCCCC(C(=O)OC)c1ccc(C2OCC(C)(C)CO2)cc1
InChIInChI=1S/C31H52O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(29(32)33-4)26-20-22-27(23-21-26)30-34-24-31(2,3)25-35-30/h20-23,28,30H,5-19,24-25H2,1-4H3
InChIKeySNMIUICFDYIPKA-UHFFFAOYSA-N
MW488.75 g/mol
LogP8.89
Rot. Bonds18

About methyl 2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]octadecanoate

methyl 2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]octadecanoate (PubChem CID 67893377) has the molecular formula C31H52O4 and a molecular weight of 488.75 g/mol. Its IUPAC name is methyl 2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]octadecanoate.

Molecular Properties

Compound Namemethyl 2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]octadecanoate
PubChem CID67893377
Molecular FormulaC31H52O4
Molecular Weight488.75 g/mol
Exact Mass488.39
IUPAC Namemethyl 2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]octadecanoate
SMILESCCCCCCCCCCCCCCCCC(C(=O)OC)c1ccc(C2OCC(C)(C)CO2)cc1
InChIInChI=1S/C31H52O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(29(32)33-4)26-20-22-27(23-21-26)30-34-24-31(2,3)25-35-30/h20-23,28,30H,5-19,24-25H2,1-4H3
InChIKeySNMIUICFDYIPKA-UHFFFAOYSA-N
XLogP8.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.75
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]octadecanoate 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

methyl 2-phenylheptanoate
CID 143443478
methyl 12-hydroxy-2-phenyloctadecanoate
CID 139643446
methyl (2S)-2-(1,2-oxazol-5-yl)octanoate
CID 7081601
2-[4-(1-amino-1-oxooctadecan-2-yl)phenyl]octadecanamide
CID 18459559
2-phenylhexadecanoyl 2-phenylhexadecanoate
CID 89240017
N-dodecyl-4-[3-[4-(dodecylcarbamoyl)phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]benzamide
CID 66710204
methyl 2-thiophen-2-yloctanoate
CID 67745736
butyl 2-phenyltetradecanoate
CID 70564720
methyl (2S)-2-(4-tert-butylphenyl)pentanoate
CID 93492943
methyl 2-(3-chloro-4-methylphenyl)hexanoate
CID 107560881
methyl (2R)-2-methylnonanoate
CID 12525305
methyl (2R)-2-methyltetradecanoate
CID 163045577

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]octadecanoate?
The IUPAC name of methyl 2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]octadecanoate (CID 67893377) is methyl 2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]octadecanoate.
What is the SMILES notation for methyl 2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]octadecanoate?
The canonical SMILES for methyl 2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]octadecanoate is CCCCCCCCCCCCCCCCC(C(=O)OC)c1ccc(C2OCC(C)(C)CO2)cc1.
What is the InChIKey of methyl 2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]octadecanoate?
The InChIKey is SNMIUICFDYIPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(29(32)33-4)26-20-22-27(23-21-26)30-34-24-31(2,3)25-35-30/h20-23,28,30H,5-19,24-25H2,1-4H3.
What are the key properties of methyl 2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]octadecanoate?
methyl 2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]octadecanoate has a molecular weight of 488.75 g/mol, XLogP of 8.89, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]octadecanoate is sourced from PubChem (CID 67893377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).