phenyl 5-butoxypentanoate

C15H22O3 — CID 174713962

IUPACphenyl 5-butoxypentanoate
SMILESCCCCOCCCCC(=O)Oc1ccccc1
InChIInChI=1S/C15H22O3/c1-2-3-12-17-13-8-7-11-15(16)18-14-9-5-4-6-10-14/h4-6,9-10H,2-3,7-8,11-13H2,1H3
InChIKeyKHLFDUWXFAYICL-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.58
Rot. Bonds9

About phenyl 5-butoxypentanoate

phenyl 5-butoxypentanoate (PubChem CID 174713962) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is phenyl 5-butoxypentanoate.

Molecular Properties

Compound Namephenyl 5-butoxypentanoate
PubChem CID174713962
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namephenyl 5-butoxypentanoate
SMILESCCCCOCCCCC(=O)Oc1ccccc1
InChIInChI=1S/C15H22O3/c1-2-3-12-17-13-8-7-11-15(16)18-14-9-5-4-6-10-14/h4-6,9-10H,2-3,7-8,11-13H2,1H3
InChIKeyKHLFDUWXFAYICL-UHFFFAOYSA-N
XLogP3.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873
alumane;phenyl octadecanoate
CID 173442753
mercury;phenyl octadecanoate
CID 158061503
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
phenyl 5-phenoxypentanoate
CID 54534861
diphenyl nonanedioate
CID 18428919
1-O-heptyl 10-O-(4-phenylphenyl) decanedioate
CID 91725709
1-O-hexyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725672

Frequently Asked Questions

What is the IUPAC name of phenyl 5-butoxypentanoate?
The IUPAC name of phenyl 5-butoxypentanoate (CID 174713962) is phenyl 5-butoxypentanoate.
What is the SMILES notation for phenyl 5-butoxypentanoate?
The canonical SMILES for phenyl 5-butoxypentanoate is CCCCOCCCCC(=O)Oc1ccccc1.
What is the InChIKey of phenyl 5-butoxypentanoate?
The InChIKey is KHLFDUWXFAYICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-2-3-12-17-13-8-7-11-15(16)18-14-9-5-4-6-10-14/h4-6,9-10H,2-3,7-8,11-13H2,1H3.
What are the key properties of phenyl 5-butoxypentanoate?
phenyl 5-butoxypentanoate has a molecular weight of 250.34 g/mol, XLogP of 3.58, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 5-butoxypentanoate is sourced from PubChem (CID 174713962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).