decyl 5-phenylpentanoate

C21H34O2 — CID 91723581

IUPACdecyl 5-phenylpentanoate
SMILESCCCCCCCCCCOC(=O)CCCCc1ccccc1
InChIInChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-14-19-23-21(22)18-13-12-17-20-15-10-9-11-16-20/h9-11,15-16H,2-8,12-14,17-19H2,1H3
InChIKeyYBLXZQYXKMJFIF-UHFFFAOYSA-N
MW318.50 g/mol
LogP6.08
Rot. Bonds14

About decyl 5-phenylpentanoate

decyl 5-phenylpentanoate (PubChem CID 91723581) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is decyl 5-phenylpentanoate.

Molecular Properties

Compound Namedecyl 5-phenylpentanoate
PubChem CID91723581
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Namedecyl 5-phenylpentanoate
SMILESCCCCCCCCCCOC(=O)CCCCc1ccccc1
InChIInChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-14-19-23-21(22)18-13-12-17-20-15-10-9-11-16-20/h9-11,15-16H,2-8,12-14,17-19H2,1H3
InChIKeyYBLXZQYXKMJFIF-UHFFFAOYSA-N
XLogP6.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 56.08
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
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
CID 91703318
4-phenylbutyl butanoate
CID 59678642
bis(3-phenylpropyl) decanedioate
CID 91710064
heptyl 7-phenylheptyl carbonate
CID 67251382
bis(3-phenylpropyl) hexanedioate
CID 59854363
octyl 2-[2-oxo-2-(3-phenylpropoxy)ethoxy]acetate
CID 91710114
4-(4-butylphenyl)butyl 8-bromooctanoate
CID 169030187
4-O-benzyl 1-O-octyl butanedioate
CID 528266
2-methylnonyl 9-phenylnonanoate
CID 153439717

Frequently Asked Questions

What is the IUPAC name of decyl 5-phenylpentanoate?
The IUPAC name of decyl 5-phenylpentanoate (CID 91723581) is decyl 5-phenylpentanoate.
What is the SMILES notation for decyl 5-phenylpentanoate?
The canonical SMILES for decyl 5-phenylpentanoate is CCCCCCCCCCOC(=O)CCCCc1ccccc1.
What is the InChIKey of decyl 5-phenylpentanoate?
The InChIKey is YBLXZQYXKMJFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-14-19-23-21(22)18-13-12-17-20-15-10-9-11-16-20/h9-11,15-16H,2-8,12-14,17-19H2,1H3.
What are the key properties of decyl 5-phenylpentanoate?
decyl 5-phenylpentanoate has a molecular weight of 318.50 g/mol, XLogP of 6.08, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 5-phenylpentanoate is sourced from PubChem (CID 91723581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).