phenyl 5-propanoyloxyheptanoate

C16H22O4 — CID 174985863

IUPACphenyl 5-propanoyloxyheptanoate
SMILESCCC(=O)OC(CC)CCCC(=O)Oc1ccccc1
InChIInChI=1S/C16H22O4/c1-3-13(19-15(17)4-2)11-8-12-16(18)20-14-9-6-5-7-10-14/h5-7,9-10,13H,3-4,8,11-12H2,1-2H3
InChIKeyZORYPNBEISJGJP-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.49
Rot. Bonds8

About phenyl 5-propanoyloxyheptanoate

phenyl 5-propanoyloxyheptanoate (PubChem CID 174985863) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is phenyl 5-propanoyloxyheptanoate.

Molecular Properties

Compound Namephenyl 5-propanoyloxyheptanoate
PubChem CID174985863
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namephenyl 5-propanoyloxyheptanoate
SMILESCCC(=O)OC(CC)CCCC(=O)Oc1ccccc1
InChIInChI=1S/C16H22O4/c1-3-13(19-15(17)4-2)11-8-12-16(18)20-14-9-6-5-7-10-14/h5-7,9-10,13H,3-4,8,11-12H2,1-2H3
InChIKeyZORYPNBEISJGJP-UHFFFAOYSA-N
XLogP3.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-propanoyloxyheptanoic acid
CID 122451492
phenyl propanoate
CID 161258381
phenyl butanoate;phenyl propanoate
CID 139490117
CID 161494205
CID 161494205
diphenyl nonanedioate
CID 18428919
phenyl tridecanoate
CID 54389784
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl triacontanoate
CID 54018873
phenyl dopentacontanoate
CID 139682818
phenyl butanoate
CID 20354
phenyl 4-(methylamino)butanoate
CID 54754121

Frequently Asked Questions

What is the IUPAC name of phenyl 5-propanoyloxyheptanoate?
The IUPAC name of phenyl 5-propanoyloxyheptanoate (CID 174985863) is phenyl 5-propanoyloxyheptanoate.
What is the SMILES notation for phenyl 5-propanoyloxyheptanoate?
The canonical SMILES for phenyl 5-propanoyloxyheptanoate is CCC(=O)OC(CC)CCCC(=O)Oc1ccccc1.
What is the InChIKey of phenyl 5-propanoyloxyheptanoate?
The InChIKey is ZORYPNBEISJGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-3-13(19-15(17)4-2)11-8-12-16(18)20-14-9-6-5-7-10-14/h5-7,9-10,13H,3-4,8,11-12H2,1-2H3.
What are the key properties of phenyl 5-propanoyloxyheptanoate?
phenyl 5-propanoyloxyheptanoate has a molecular weight of 278.35 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 5-propanoyloxyheptanoate is sourced from PubChem (CID 174985863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).