5-phenylpentyl octanoate

C19H30O2 — CID 102283660

IUPAC5-phenylpentyl octanoate
SMILESCCCCCCCC(=O)OCCCCCc1ccccc1
InChIInChI=1S/C19H30O2/c1-2-3-4-5-11-16-19(20)21-17-12-7-10-15-18-13-8-6-9-14-18/h6,8-9,13-14H,2-5,7,10-12,15-17H2,1H3
InChIKeyJKEFXFVYDAPXHG-UHFFFAOYSA-N
MW290.45 g/mol
LogP5.30
Rot. Bonds12

About 5-phenylpentyl octanoate

5-phenylpentyl octanoate (PubChem CID 102283660) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 5-phenylpentyl octanoate.

Molecular Properties

Compound Name5-phenylpentyl octanoate
PubChem CID102283660
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name5-phenylpentyl octanoate
SMILESCCCCCCCC(=O)OCCCCCc1ccccc1
InChIInChI=1S/C19H30O2/c1-2-3-4-5-11-16-19(20)21-17-12-7-10-15-18-13-8-6-9-14-18/h6,8-9,13-14H,2-5,7,10-12,15-17H2,1H3
InChIKeyJKEFXFVYDAPXHG-UHFFFAOYSA-N
XLogP5.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.30
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

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
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 5-phenylpentyl octanoate?
The IUPAC name of 5-phenylpentyl octanoate (CID 102283660) is 5-phenylpentyl octanoate.
What is the SMILES notation for 5-phenylpentyl octanoate?
The canonical SMILES for 5-phenylpentyl octanoate is CCCCCCCC(=O)OCCCCCc1ccccc1.
What is the InChIKey of 5-phenylpentyl octanoate?
The InChIKey is JKEFXFVYDAPXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-2-3-4-5-11-16-19(20)21-17-12-7-10-15-18-13-8-6-9-14-18/h6,8-9,13-14H,2-5,7,10-12,15-17H2,1H3.
What are the key properties of 5-phenylpentyl octanoate?
5-phenylpentyl octanoate has a molecular weight of 290.45 g/mol, XLogP of 5.30, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylpentyl octanoate is sourced from PubChem (CID 102283660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).