ethyl 6-pentylpentadecanoate

C22H44O2 — CID 86165388

IUPACethyl 6-pentylpentadecanoate
SMILESCCCCCCCCCC(CCCCC)CCCCC(=O)OCC
InChIInChI=1S/C22H44O2/c1-4-7-9-10-11-12-14-18-21(17-13-8-5-2)19-15-16-20-22(23)24-6-3/h21H,4-20H2,1-3H3
InChIKeyMJAGVCZBHFMJNJ-UHFFFAOYSA-N
MW340.59 g/mol
LogP7.45
Rot. Bonds18

About ethyl 6-pentylpentadecanoate

ethyl 6-pentylpentadecanoate (PubChem CID 86165388) has the molecular formula C22H44O2 and a molecular weight of 340.59 g/mol. Its IUPAC name is ethyl 6-pentylpentadecanoate.

Molecular Properties

Compound Nameethyl 6-pentylpentadecanoate
PubChem CID86165388
Molecular FormulaC22H44O2
Molecular Weight340.59 g/mol
Exact Mass340.33
IUPAC Nameethyl 6-pentylpentadecanoate
SMILESCCCCCCCCCC(CCCCC)CCCCC(=O)OCC
InChIInChI=1S/C22H44O2/c1-4-7-9-10-11-12-14-18-21(17-13-8-5-2)19-15-16-20-22(23)24-6-3/h21H,4-20H2,1-3H3
InChIKeyMJAGVCZBHFMJNJ-UHFFFAOYSA-N
XLogP7.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.59
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 6-pentylpentadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pentakis(ethyl octanoate);hexane
CID 173194775
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
ethyl undecanoate
CID 12327
ethyl 9-hydroxyhexadecanoate
CID 129223650
3-decyltridecyl octanoate
CID 177165156
ethyl hexanoate;icosan-9-ol
CID 170307384
ethyl 9,10-dimethylhexadecanoate
CID 71392798
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
ethyl decanoate;methanol
CID 161391102
2-tetradecyloctadecyl hexadecanoate
CID 3023956

Frequently Asked Questions

What is the IUPAC name of ethyl 6-pentylpentadecanoate?
The IUPAC name of ethyl 6-pentylpentadecanoate (CID 86165388) is ethyl 6-pentylpentadecanoate.
What is the SMILES notation for ethyl 6-pentylpentadecanoate?
The canonical SMILES for ethyl 6-pentylpentadecanoate is CCCCCCCCCC(CCCCC)CCCCC(=O)OCC.
What is the InChIKey of ethyl 6-pentylpentadecanoate?
The InChIKey is MJAGVCZBHFMJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2/c1-4-7-9-10-11-12-14-18-21(17-13-8-5-2)19-15-16-20-22(23)24-6-3/h21H,4-20H2,1-3H3.
What are the key properties of ethyl 6-pentylpentadecanoate?
ethyl 6-pentylpentadecanoate has a molecular weight of 340.59 g/mol, XLogP of 7.45, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-pentylpentadecanoate is sourced from PubChem (CID 86165388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).