ethyl 16-hydroxy-16-methylicos-14-enoate

C23H44O3 — CID 86215744

IUPACethyl 16-hydroxy-16-methylicos-14-enoate
SMILESCCCCC(C)(O)C=CCCCCCCCCCCCCC(=O)OCC
InChIInChI=1S/C23H44O3/c1-4-6-20-23(3,25)21-18-16-14-12-10-8-7-9-11-13-15-17-19-22(24)26-5-2/h18,21,25H,4-17,19-20H2,1-3H3
InChIKeyIOENYMRDKUJHOL-UHFFFAOYSA-N
MW368.60 g/mol
LogP6.73
Rot. Bonds18

About ethyl 16-hydroxy-16-methylicos-14-enoate

ethyl 16-hydroxy-16-methylicos-14-enoate (PubChem CID 86215744) has the molecular formula C23H44O3 and a molecular weight of 368.60 g/mol. Its IUPAC name is ethyl 16-hydroxy-16-methylicos-14-enoate.

Molecular Properties

Compound Nameethyl 16-hydroxy-16-methylicos-14-enoate
PubChem CID86215744
Molecular FormulaC23H44O3
Molecular Weight368.60 g/mol
Exact Mass368.33
IUPAC Nameethyl 16-hydroxy-16-methylicos-14-enoate
SMILESCCCCC(C)(O)C=CCCCCCCCCCCCCC(=O)OCC
InChIInChI=1S/C23H44O3/c1-4-6-20-23(3,25)21-18-16-14-12-10-8-7-9-11-13-15-17-19-22(24)26-5-2/h18,21,25H,4-17,19-20H2,1-3H3
InChIKeyIOENYMRDKUJHOL-UHFFFAOYSA-N
XLogP6.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.60
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 16-hydroxy-16-methylicos-14-enoate?
The IUPAC name of ethyl 16-hydroxy-16-methylicos-14-enoate (CID 86215744) is ethyl 16-hydroxy-16-methylicos-14-enoate.
What is the SMILES notation for ethyl 16-hydroxy-16-methylicos-14-enoate?
The canonical SMILES for ethyl 16-hydroxy-16-methylicos-14-enoate is CCCCC(C)(O)C=CCCCCCCCCCCCCC(=O)OCC.
What is the InChIKey of ethyl 16-hydroxy-16-methylicos-14-enoate?
The InChIKey is IOENYMRDKUJHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O3/c1-4-6-20-23(3,25)21-18-16-14-12-10-8-7-9-11-13-15-17-19-22(24)26-5-2/h18,21,25H,4-17,19-20H2,1-3H3.
What are the key properties of ethyl 16-hydroxy-16-methylicos-14-enoate?
ethyl 16-hydroxy-16-methylicos-14-enoate has a molecular weight of 368.60 g/mol, XLogP of 6.73, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 16-hydroxy-16-methylicos-14-enoate is sourced from PubChem (CID 86215744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).