methyl 2-phenyldodecanoate

C19H30O2 — CID 102031423

IUPACmethyl 2-phenyldodecanoate
SMILESCCCCCCCCCCC(C(=O)OC)c1ccccc1
InChIInChI=1S/C19H30O2/c1-3-4-5-6-7-8-9-13-16-18(19(20)21-2)17-14-11-10-12-15-17/h10-12,14-15,18H,3-9,13,16H2,1-2H3
InChIKeyXGDYIFMUMMUAEP-UHFFFAOYSA-N
MW290.45 g/mol
LogP5.47
Rot. Bonds11

About methyl 2-phenyldodecanoate

methyl 2-phenyldodecanoate (PubChem CID 102031423) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is methyl 2-phenyldodecanoate.

Molecular Properties

Compound Namemethyl 2-phenyldodecanoate
PubChem CID102031423
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Namemethyl 2-phenyldodecanoate
SMILESCCCCCCCCCCC(C(=O)OC)c1ccccc1
InChIInChI=1S/C19H30O2/c1-3-4-5-6-7-8-9-13-16-18(19(20)21-2)17-14-11-10-12-15-17/h10-12,14-15,18H,3-9,13,16H2,1-2H3
InChIKeyXGDYIFMUMMUAEP-UHFFFAOYSA-N
XLogP5.47
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 ≤ 55.47
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

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CID 31225
Allyl phenylacetate
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Methyl phenylacetate
CID 7559
Phenethyl phenylacetate
CID 7601
Phenethyl butyrate
CID 7658
Phenethyl hexanoate
CID 61384
Phenylethyl 2-methylbutyrate
CID 520148

Frequently Asked Questions

What is the IUPAC name of methyl 2-phenyldodecanoate?
The IUPAC name of methyl 2-phenyldodecanoate (CID 102031423) is methyl 2-phenyldodecanoate.
What is the SMILES notation for methyl 2-phenyldodecanoate?
The canonical SMILES for methyl 2-phenyldodecanoate is CCCCCCCCCCC(C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 2-phenyldodecanoate?
The InChIKey is XGDYIFMUMMUAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-3-4-5-6-7-8-9-13-16-18(19(20)21-2)17-14-11-10-12-15-17/h10-12,14-15,18H,3-9,13,16H2,1-2H3.
What are the key properties of methyl 2-phenyldodecanoate?
methyl 2-phenyldodecanoate has a molecular weight of 290.45 g/mol, XLogP of 5.47, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyldodecanoate is sourced from PubChem (CID 102031423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).