methyl (2R)-2-decoxy-2-phenylacetate

C19H30O3 — CID 45114277

IUPACmethyl (2R)-2-decoxy-2-phenylacetate
SMILESCCCCCCCCCCO[C@@H](C(=O)OC)c1ccccc1
InChIInChI=1S/C19H30O3/c1-3-4-5-6-7-8-9-13-16-22-18(19(20)21-2)17-14-11-10-12-15-17/h10-12,14-15,18H,3-9,13,16H2,1-2H3/t18-/m1/s1
InChIKeyDMMRQNUPQWCZPY-GOSISDBHSA-N
MW306.45 g/mol
LogP5.06
Rot. Bonds12

About methyl (2R)-2-decoxy-2-phenylacetate

methyl (2R)-2-decoxy-2-phenylacetate (PubChem CID 45114277) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is methyl (2R)-2-decoxy-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2R)-2-decoxy-2-phenylacetate
PubChem CID45114277
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Namemethyl (2R)-2-decoxy-2-phenylacetate
SMILESCCCCCCCCCCO[C@@H](C(=O)OC)c1ccccc1
InChIInChI=1S/C19H30O3/c1-3-4-5-6-7-8-9-13-16-22-18(19(20)21-2)17-14-11-10-12-15-17/h10-12,14-15,18H,3-9,13,16H2,1-2H3/t18-/m1/s1
InChIKeyDMMRQNUPQWCZPY-GOSISDBHSA-N
XLogP5.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 55.06
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

ethyl 2-heptoxy-2-phenylacetate
CID 106676796
methyl 2-(3-aminopropoxy)-2-phenylacetate
CID 82352677
(2-methyl-1-pentadecoxyprop-2-enyl)benzene
CID 139672728
methyl (2R,3S)-3-octadecoxy-2-phenylmethoxybutanoate
CID 163260132
methyl 2-(2-amino-2-methylpropoxy)-2-phenylacetate
CID 82353260
dihexyl 2-phenylpropanedioate
CID 19931020
methyl 2-phenyl-2-(4-quinazolin-4-yloxybutoxy)acetate
CID 171785697
nonoxy(phenyl)methanol
CID 70405769
octadecoxy(phenyl)methanol
CID 141167921
didecoxymethylbenzene
CID 150039155
(1,2-dihexoxy-2-phenylethyl)benzene
CID 14092843
dodecyl 2-phenyl-2-sulfanylacetate
CID 22981929

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-decoxy-2-phenylacetate?
The IUPAC name of methyl (2R)-2-decoxy-2-phenylacetate (CID 45114277) is methyl (2R)-2-decoxy-2-phenylacetate.
What is the SMILES notation for methyl (2R)-2-decoxy-2-phenylacetate?
The canonical SMILES for methyl (2R)-2-decoxy-2-phenylacetate is CCCCCCCCCCO[C@@H](C(=O)OC)c1ccccc1.
What is the InChIKey of methyl (2R)-2-decoxy-2-phenylacetate?
The InChIKey is DMMRQNUPQWCZPY-GOSISDBHSA-N. The full InChI is InChI=1S/C19H30O3/c1-3-4-5-6-7-8-9-13-16-22-18(19(20)21-2)17-14-11-10-12-15-17/h10-12,14-15,18H,3-9,13,16H2,1-2H3/t18-/m1/s1.
What are the key properties of methyl (2R)-2-decoxy-2-phenylacetate?
methyl (2R)-2-decoxy-2-phenylacetate has a molecular weight of 306.45 g/mol, XLogP of 5.06, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-decoxy-2-phenylacetate is sourced from PubChem (CID 45114277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).