2-decyldodecyl 2-methoxy-2-phenylacetate

C31H54O3 — CID 129279281

IUPAC2-decyldodecyl 2-methoxy-2-phenylacetate
SMILESCCCCCCCCCCC(CCCCCCCCCC)COC(=O)C(OC)c1ccccc1
InChIInChI=1S/C31H54O3/c1-4-6-8-10-12-14-16-19-23-28(24-20-17-15-13-11-9-7-5-2)27-34-31(32)30(33-3)29-25-21-18-22-26-29/h18,21-22,25-26,28,30H,4-17,19-20,23-24,27H2,1-3H3
InChIKeyFYWGYCLGGYXQMY-UHFFFAOYSA-N
MW474.77 g/mol
LogP9.60
Rot. Bonds23

About 2-decyldodecyl 2-methoxy-2-phenylacetate

2-decyldodecyl 2-methoxy-2-phenylacetate (PubChem CID 129279281) has the molecular formula C31H54O3 and a molecular weight of 474.77 g/mol. Its IUPAC name is 2-decyldodecyl 2-methoxy-2-phenylacetate.

Molecular Properties

Compound Name2-decyldodecyl 2-methoxy-2-phenylacetate
PubChem CID129279281
Molecular FormulaC31H54O3
Molecular Weight474.77 g/mol
Exact Mass474.41
IUPAC Name2-decyldodecyl 2-methoxy-2-phenylacetate
SMILESCCCCCCCCCCC(CCCCCCCCCC)COC(=O)C(OC)c1ccccc1
InChIInChI=1S/C31H54O3/c1-4-6-8-10-12-14-16-19-23-28(24-20-17-15-13-11-9-7-5-2)27-34-31(32)30(33-3)29-25-21-18-22-26-29/h18,21-22,25-26,28,30H,4-17,19-20,23-24,27H2,1-3H3
InChIKeyFYWGYCLGGYXQMY-UHFFFAOYSA-N
XLogP9.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.77
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-heptylundecyl 2-phenylacetate
CID 129279288
2-decyldodecyl 2-phenylacetate
CID 129279320
2-heptylundecyl 2-(2-methylphenyl)propanoate
CID 140794907
2-(benzoyloxymethyl)heptyl benzoate
CID 66728228
2-octyldodecyl hydrogen carbonate
CID 89413986
2-octyldecyl 4-phenylbutanoate
CID 129279236
[(2S,3R)-3-[(2R)-2-methoxy-2-phenylacetyl]oxyheptan-2-yl] (2R)-2-methoxy-2-phenylacetate
CID 11418945
2-decyldodecyl 4-phenylbutanoate
CID 129279275
ethyl 2-heptoxy-2-phenylacetate
CID 106676796
2-hexyldecyl 2-ethylbenzoate
CID 139434549
2-decyltetradecyl 2,2-dimethyl-3-phenylpropanoate
CID 129279392
2-decylhexadecyl 2-decyloctadecanoate
CID 139900333

Frequently Asked Questions

What is the IUPAC name of 2-decyldodecyl 2-methoxy-2-phenylacetate?
The IUPAC name of 2-decyldodecyl 2-methoxy-2-phenylacetate (CID 129279281) is 2-decyldodecyl 2-methoxy-2-phenylacetate.
What is the SMILES notation for 2-decyldodecyl 2-methoxy-2-phenylacetate?
The canonical SMILES for 2-decyldodecyl 2-methoxy-2-phenylacetate is CCCCCCCCCCC(CCCCCCCCCC)COC(=O)C(OC)c1ccccc1.
What is the InChIKey of 2-decyldodecyl 2-methoxy-2-phenylacetate?
The InChIKey is FYWGYCLGGYXQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54O3/c1-4-6-8-10-12-14-16-19-23-28(24-20-17-15-13-11-9-7-5-2)27-34-31(32)30(33-3)29-25-21-18-22-26-29/h18,21-22,25-26,28,30H,4-17,19-20,23-24,27H2,1-3H3.
What are the key properties of 2-decyldodecyl 2-methoxy-2-phenylacetate?
2-decyldodecyl 2-methoxy-2-phenylacetate has a molecular weight of 474.77 g/mol, XLogP of 9.60, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyldodecyl 2-methoxy-2-phenylacetate is sourced from PubChem (CID 129279281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).