4-phenylbutyl butanoate

C14H20O2 — CID 59678642

IUPAC4-phenylbutyl butanoate
SMILESCCCC(=O)OCCCCc1ccccc1
InChIInChI=1S/C14H20O2/c1-2-8-14(15)16-12-7-6-11-13-9-4-3-5-10-13/h3-5,9-10H,2,6-8,11-12H2,1H3
InChIKeyMFCPFXHSBOWLDK-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.35
Rot. Bonds7

About 4-phenylbutyl butanoate

4-phenylbutyl butanoate (PubChem CID 59678642) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 4-phenylbutyl butanoate.

Molecular Properties

Compound Name4-phenylbutyl butanoate
PubChem CID59678642
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name4-phenylbutyl butanoate
SMILESCCCC(=O)OCCCCc1ccccc1
InChIInChI=1S/C14H20O2/c1-2-8-14(15)16-12-7-6-11-13-9-4-3-5-10-13/h3-5,9-10H,2,6-8,11-12H2,1H3
InChIKeyMFCPFXHSBOWLDK-UHFFFAOYSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.35
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

5-phenylpentyl octanoate
CID 102283660
decyl 5-phenylpentanoate
CID 91723581
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
CID 91703318
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
bis(3-phenylpropyl) hexanedioate
CID 59854363
bis(3-phenylpropyl) decanedioate
CID 91710064
heptyl 7-phenylheptyl carbonate
CID 67251382
octyl 2-[2-oxo-2-(3-phenylpropoxy)ethoxy]acetate
CID 91710114
4-O-benzyl 1-O-octyl butanedioate
CID 528266
3-(propylamino)propyl 3-phenylpropanoate
CID 82532717
ethyl 6-phenylhexyl carbonate
CID 67250774

Frequently Asked Questions

What is the IUPAC name of 4-phenylbutyl butanoate?
The IUPAC name of 4-phenylbutyl butanoate (CID 59678642) is 4-phenylbutyl butanoate.
What is the SMILES notation for 4-phenylbutyl butanoate?
The canonical SMILES for 4-phenylbutyl butanoate is CCCC(=O)OCCCCc1ccccc1.
What is the InChIKey of 4-phenylbutyl butanoate?
The InChIKey is MFCPFXHSBOWLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-2-8-14(15)16-12-7-6-11-13-9-4-3-5-10-13/h3-5,9-10H,2,6-8,11-12H2,1H3.
What are the key properties of 4-phenylbutyl butanoate?
4-phenylbutyl butanoate has a molecular weight of 220.31 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbutyl butanoate is sourced from PubChem (CID 59678642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).