ethyl (2S)-2-methyl-4-pentadecan-8-yloxybutanoate

C22H44O3 — CID 138729147

IUPACethyl (2S)-2-methyl-4-pentadecan-8-yloxybutanoate
SMILESCCCCCCCC(CCCCCCC)OCC[C@H](C)C(=O)OCC
InChIInChI=1S/C22H44O3/c1-5-8-10-12-14-16-21(17-15-13-11-9-6-2)25-19-18-20(4)22(23)24-7-3/h20-21H,5-19H2,1-4H3/t20-/m0/s1
InChIKeyCDZLQLXCVOCOKA-FQEVSTJZSA-N
MW356.59 g/mol
LogP6.68
Rot. Bonds18

About ethyl (2S)-2-methyl-4-pentadecan-8-yloxybutanoate

ethyl (2S)-2-methyl-4-pentadecan-8-yloxybutanoate (PubChem CID 138729147) has the molecular formula C22H44O3 and a molecular weight of 356.59 g/mol. Its IUPAC name is ethyl (2S)-2-methyl-4-pentadecan-8-yloxybutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-methyl-4-pentadecan-8-yloxybutanoate
PubChem CID138729147
Molecular FormulaC22H44O3
Molecular Weight356.59 g/mol
Exact Mass356.33
IUPAC Nameethyl (2S)-2-methyl-4-pentadecan-8-yloxybutanoate
SMILESCCCCCCCC(CCCCCCC)OCC[C@H](C)C(=O)OCC
InChIInChI=1S/C22H44O3/c1-5-8-10-12-14-16-21(17-15-13-11-9-6-2)25-19-18-20(4)22(23)24-7-3/h20-21H,5-19H2,1-4H3/t20-/m0/s1
InChIKeyCDZLQLXCVOCOKA-FQEVSTJZSA-N
XLogP6.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.59
LogP ≤ 56.68
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

acetic acid;ethyl 2-methyldecanoate
CID 175237590
ethyl (2R)-2-methyl-4-propan-2-yloxybutanoate
CID 134571182
butyl 2-methyloctanoate
CID 54180722
hexyl 2-methyldodecanoate
CID 174392697
dodecyl 2-methyltetradecanoate
CID 88541423
ethyl 2-methylhexanoate
CID 12714009
6-octoxyundecane
CID 20520524
10-decoxyicosane
CID 150196888
dodecyl 2-methylhexanoate
CID 20682052
decyl 2-methylhexanoate
CID 86220664
4-pentadecan-8-yloxybutanoic acid
CID 138728813
2-docosan-10-yloxyethanol
CID 173141834

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-methyl-4-pentadecan-8-yloxybutanoate?
The IUPAC name of ethyl (2S)-2-methyl-4-pentadecan-8-yloxybutanoate (CID 138729147) is ethyl (2S)-2-methyl-4-pentadecan-8-yloxybutanoate.
What is the SMILES notation for ethyl (2S)-2-methyl-4-pentadecan-8-yloxybutanoate?
The canonical SMILES for ethyl (2S)-2-methyl-4-pentadecan-8-yloxybutanoate is CCCCCCCC(CCCCCCC)OCC[C@H](C)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-methyl-4-pentadecan-8-yloxybutanoate?
The InChIKey is CDZLQLXCVOCOKA-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H44O3/c1-5-8-10-12-14-16-21(17-15-13-11-9-6-2)25-19-18-20(4)22(23)24-7-3/h20-21H,5-19H2,1-4H3/t20-/m0/s1.
What are the key properties of ethyl (2S)-2-methyl-4-pentadecan-8-yloxybutanoate?
ethyl (2S)-2-methyl-4-pentadecan-8-yloxybutanoate has a molecular weight of 356.59 g/mol, XLogP of 6.68, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-methyl-4-pentadecan-8-yloxybutanoate is sourced from PubChem (CID 138729147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).