2-phenoxyethyl pentadecanoate

C23H38O3 — CID 21424175

IUPAC2-phenoxyethyl pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OCCOc1ccccc1
InChIInChI=1S/C23H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23(24)26-21-20-25-22-17-14-13-15-18-22/h13-15,17-18H,2-12,16,19-21H2,1H3
InChIKeyJBDLVZUAMGDPCD-UHFFFAOYSA-N
MW362.55 g/mol
LogP6.70
Rot. Bonds17

About 2-phenoxyethyl pentadecanoate

2-phenoxyethyl pentadecanoate (PubChem CID 21424175) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is 2-phenoxyethyl pentadecanoate.

Molecular Properties

Compound Name2-phenoxyethyl pentadecanoate
PubChem CID21424175
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Name2-phenoxyethyl pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OCCOc1ccccc1
InChIInChI=1S/C23H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23(24)26-21-20-25-22-17-14-13-15-18-22/h13-15,17-18H,2-12,16,19-21H2,1H3
InChIKeyJBDLVZUAMGDPCD-UHFFFAOYSA-N
XLogP6.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.55
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxyethyl undecanoate
CID 54508523
2-(2-phenoxyethoxy)ethyl octadecanoate
CID 18459535
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
2-(4-chlorophenoxy)ethyl hexanoate
CID 13257641
1-phenoxytridecan-3-one
CID 63411817
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
5-phenylpentyl octanoate
CID 102283660
decyl 5-phenylpentanoate
CID 91723581
2-henicosanoyloxyethyl henicosanoate
CID 54483902
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
1-O-octyl 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate
CID 91741815
2-naphthalen-1-yloxyethyl octadecanoate
CID 154105287

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl pentadecanoate?
The IUPAC name of 2-phenoxyethyl pentadecanoate (CID 21424175) is 2-phenoxyethyl pentadecanoate.
What is the SMILES notation for 2-phenoxyethyl pentadecanoate?
The canonical SMILES for 2-phenoxyethyl pentadecanoate is CCCCCCCCCCCCCCC(=O)OCCOc1ccccc1.
What is the InChIKey of 2-phenoxyethyl pentadecanoate?
The InChIKey is JBDLVZUAMGDPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23(24)26-21-20-25-22-17-14-13-15-18-22/h13-15,17-18H,2-12,16,19-21H2,1H3.
What are the key properties of 2-phenoxyethyl pentadecanoate?
2-phenoxyethyl pentadecanoate has a molecular weight of 362.55 g/mol, XLogP of 6.70, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl pentadecanoate is sourced from PubChem (CID 21424175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).