butyl 5-phenylheptanoate

C17H26O2 — CID 175289062

IUPACbutyl 5-phenylheptanoate
SMILESCCCCOC(=O)CCCC(CC)c1ccccc1
InChIInChI=1S/C17H26O2/c1-3-5-14-19-17(18)13-9-12-15(4-2)16-10-7-6-8-11-16/h6-8,10-11,15H,3-5,9,12-14H2,1-2H3
InChIKeySXZDXHXBWMLHKL-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.69
Rot. Bonds9

About butyl 5-phenylheptanoate

butyl 5-phenylheptanoate (PubChem CID 175289062) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is butyl 5-phenylheptanoate.

Molecular Properties

Compound Namebutyl 5-phenylheptanoate
PubChem CID175289062
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Namebutyl 5-phenylheptanoate
SMILESCCCCOC(=O)CCCC(CC)c1ccccc1
InChIInChI=1S/C17H26O2/c1-3-5-14-19-17(18)13-9-12-15(4-2)16-10-7-6-8-11-16/h6-8,10-11,15H,3-5,9,12-14H2,1-2H3
InChIKeySXZDXHXBWMLHKL-UHFFFAOYSA-N
XLogP4.69
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 ≤ 54.69
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

2-phenylbutyl pentanoate
CID 101292556
1-O-butyl 4-O-(5-methoxy-3-phenylpentyl) butanedioate
CID 91718798
(3S)-5-butoxy-5-oxo-3-phenylpentanoic acid
CID 45116505
7-phenylnonyl hydrogen carbonate
CID 67180430
1-O-heptyl 5-O-(5-methoxy-3-phenylpentyl) pentanedioate
CID 91718732
3-phenylbutyl pentanoate
CID 101292557
2-phenylpentyl pentanoate
CID 101292559
5-phenylhexyl hexanoate
CID 101292580
octan-3-ylbenzene
CID 519547
heptan-3-ylbenzene;methane
CID 159006232
7-phenyldodecyl hydrogen carbonate
CID 67181032
octyl 4-amino-3-phenylbutanoate
CID 69403918

Frequently Asked Questions

What is the IUPAC name of butyl 5-phenylheptanoate?
The IUPAC name of butyl 5-phenylheptanoate (CID 175289062) is butyl 5-phenylheptanoate.
What is the SMILES notation for butyl 5-phenylheptanoate?
The canonical SMILES for butyl 5-phenylheptanoate is CCCCOC(=O)CCCC(CC)c1ccccc1.
What is the InChIKey of butyl 5-phenylheptanoate?
The InChIKey is SXZDXHXBWMLHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-3-5-14-19-17(18)13-9-12-15(4-2)16-10-7-6-8-11-16/h6-8,10-11,15H,3-5,9,12-14H2,1-2H3.
What are the key properties of butyl 5-phenylheptanoate?
butyl 5-phenylheptanoate has a molecular weight of 262.39 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-phenylheptanoate is sourced from PubChem (CID 175289062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).