octan-2-yl 3-phenylpropanoate

C17H26O2 — CID 591481

IUPACoctan-2-yl 3-phenylpropanoate
SMILESCCCCCCC(C)OC(=O)CCc1ccccc1
InChIInChI=1S/C17H26O2/c1-3-4-5-7-10-15(2)19-17(18)14-13-16-11-8-6-9-12-16/h6,8-9,11-12,15H,3-5,7,10,13-14H2,1-2H3
InChIKeyDRLWYFXERUZRAM-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.52
Rot. Bonds9

About octan-2-yl 3-phenylpropanoate

octan-2-yl 3-phenylpropanoate (PubChem CID 591481) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is octan-2-yl 3-phenylpropanoate.

Molecular Properties

Compound Nameoctan-2-yl 3-phenylpropanoate
PubChem CID591481
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Nameoctan-2-yl 3-phenylpropanoate
SMILESCCCCCCC(C)OC(=O)CCc1ccccc1
InChIInChI=1S/C17H26O2/c1-3-4-5-7-10-15(2)19-17(18)14-13-16-11-8-6-9-12-16/h6,8-9,11-12,15H,3-5,7,10,13-14H2,1-2H3
InChIKeyDRLWYFXERUZRAM-UHFFFAOYSA-N
XLogP4.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.52
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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Frequently Asked Questions

What is the IUPAC name of octan-2-yl 3-phenylpropanoate?
The IUPAC name of octan-2-yl 3-phenylpropanoate (CID 591481) is octan-2-yl 3-phenylpropanoate.
What is the SMILES notation for octan-2-yl 3-phenylpropanoate?
The canonical SMILES for octan-2-yl 3-phenylpropanoate is CCCCCCC(C)OC(=O)CCc1ccccc1.
What is the InChIKey of octan-2-yl 3-phenylpropanoate?
The InChIKey is DRLWYFXERUZRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-3-4-5-7-10-15(2)19-17(18)14-13-16-11-8-6-9-12-16/h6,8-9,11-12,15H,3-5,7,10,13-14H2,1-2H3.
What are the key properties of octan-2-yl 3-phenylpropanoate?
octan-2-yl 3-phenylpropanoate has a molecular weight of 262.39 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 3-phenylpropanoate is sourced from PubChem (CID 591481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).