methyl (3R)-3-(2-phenylethyl)decanoate

C19H30O2 — CID 102157695

IUPACmethyl (3R)-3-(2-phenylethyl)decanoate
SMILESCCCCCCC[C@H](CCc1ccccc1)CC(=O)OC
InChIInChI=1S/C19H30O2/c1-3-4-5-6-8-13-18(16-19(20)21-2)15-14-17-11-9-7-10-12-17/h7,9-12,18H,3-6,8,13-16H2,1-2H3/t18-/m1/s1
InChIKeyFYRDSLSWVXRZLR-GOSISDBHSA-N
MW290.45 g/mol
LogP5.16
Rot. Bonds11

About methyl (3R)-3-(2-phenylethyl)decanoate

methyl (3R)-3-(2-phenylethyl)decanoate (PubChem CID 102157695) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is methyl (3R)-3-(2-phenylethyl)decanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(2-phenylethyl)decanoate
PubChem CID102157695
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Namemethyl (3R)-3-(2-phenylethyl)decanoate
SMILESCCCCCCC[C@H](CCc1ccccc1)CC(=O)OC
InChIInChI=1S/C19H30O2/c1-3-4-5-6-8-13-18(16-19(20)21-2)15-14-17-11-9-7-10-12-17/h7,9-12,18H,3-6,8,13-16H2,1-2H3/t18-/m1/s1
InChIKeyFYRDSLSWVXRZLR-GOSISDBHSA-N
XLogP5.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2-phenylethyl)heptanoate
CID 102077330
3-(3-phenylpropyl)octadecanoic acid
CID 146469520
3-ethylundecylbenzene
CID 101046196
methyl 6-benzylundecanoate
CID 58960739
methyl 3-phenylundecanoate
CID 608715
methyl 3-ethyldecanoate
CID 154021576
methyl (3S)-3-hydroxy-5-phenylpentanoate
CID 11745842
phenyl 3-(2-phenylethyl)hexanoate
CID 57078711
2-octyldecyl 4-phenylbutanoate
CID 129279236
2-decyldodecyl 4-phenylbutanoate
CID 129279275
(2R)-2-(2-methoxy-2-oxoethyl)-6-phenylhexanoic acid
CID 67881897
2-heptylundecyl 2-phenylacetate
CID 129279288

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(2-phenylethyl)decanoate?
The IUPAC name of methyl (3R)-3-(2-phenylethyl)decanoate (CID 102157695) is methyl (3R)-3-(2-phenylethyl)decanoate.
What is the SMILES notation for methyl (3R)-3-(2-phenylethyl)decanoate?
The canonical SMILES for methyl (3R)-3-(2-phenylethyl)decanoate is CCCCCCC[C@H](CCc1ccccc1)CC(=O)OC.
What is the InChIKey of methyl (3R)-3-(2-phenylethyl)decanoate?
The InChIKey is FYRDSLSWVXRZLR-GOSISDBHSA-N. The full InChI is InChI=1S/C19H30O2/c1-3-4-5-6-8-13-18(16-19(20)21-2)15-14-17-11-9-7-10-12-17/h7,9-12,18H,3-6,8,13-16H2,1-2H3/t18-/m1/s1.
What are the key properties of methyl (3R)-3-(2-phenylethyl)decanoate?
methyl (3R)-3-(2-phenylethyl)decanoate has a molecular weight of 290.45 g/mol, XLogP of 5.16, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(2-phenylethyl)decanoate is sourced from PubChem (CID 102157695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).