2-phenoxypropyl octanoate

C17H26O3 — CID 73080448

IUPAC2-phenoxypropyl octanoate
SMILESCCCCCCCC(=O)OCC(C)Oc1ccccc1
InChIInChI=1S/C17H26O3/c1-3-4-5-6-10-13-17(18)19-14-15(2)20-16-11-8-7-9-12-16/h7-9,11-12,15H,3-6,10,13-14H2,1-2H3
InChIKeyRHIZUBKYMIQMGD-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.36
Rot. Bonds10

About 2-phenoxypropyl octanoate

2-phenoxypropyl octanoate (PubChem CID 73080448) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 2-phenoxypropyl octanoate.

Molecular Properties

Compound Name2-phenoxypropyl octanoate
PubChem CID73080448
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name2-phenoxypropyl octanoate
SMILESCCCCCCCC(=O)OCC(C)Oc1ccccc1
InChIInChI=1S/C17H26O3/c1-3-4-5-6-10-13-17(18)19-14-15(2)20-16-11-8-7-9-12-16/h7-9,11-12,15H,3-6,10,13-14H2,1-2H3
InChIKeyRHIZUBKYMIQMGD-UHFFFAOYSA-N
XLogP4.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.36
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-phenoxyethyl pentadecanoate
CID 21424175
2-phenoxyethyl undecanoate
CID 54508523
1-nonoxypropan-2-yloxybenzene
CID 154296421
2-(2-phenoxyethoxy)ethyl octadecanoate
CID 18459535
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
2-nonadecanoyloxypropyl nonadecanoate
CID 13161520
2-dodecanoyloxypropyl pentadecanoate
CID 74829220
[(2R)-2-octanoyloxypropyl] octanoate
CID 73416129
[(2R)-2-tetradecanoyloxypropyl] tetradecanoate
CID 99119157
phenyl triacontanoate
CID 54018873
2-pentadecanoyloxypropyl pentadecanoate
CID 13161518

Frequently Asked Questions

What is the IUPAC name of 2-phenoxypropyl octanoate?
The IUPAC name of 2-phenoxypropyl octanoate (CID 73080448) is 2-phenoxypropyl octanoate.
What is the SMILES notation for 2-phenoxypropyl octanoate?
The canonical SMILES for 2-phenoxypropyl octanoate is CCCCCCCC(=O)OCC(C)Oc1ccccc1.
What is the InChIKey of 2-phenoxypropyl octanoate?
The InChIKey is RHIZUBKYMIQMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-3-4-5-6-10-13-17(18)19-14-15(2)20-16-11-8-7-9-12-16/h7-9,11-12,15H,3-6,10,13-14H2,1-2H3.
What are the key properties of 2-phenoxypropyl octanoate?
2-phenoxypropyl octanoate has a molecular weight of 278.39 g/mol, XLogP of 4.36, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxypropyl octanoate is sourced from PubChem (CID 73080448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).