ethyl 17-methyloctadecanoate

C21H42O2 — CID 122524767

IUPACethyl 17-methyloctadecanoate
SMILESCCOC(=O)CCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C21H42O2/c1-4-23-21(22)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20(2)3/h20H,4-19H2,1-3H3
InChIKeyISTPGCNXPRFXAG-UHFFFAOYSA-N
MW326.57 g/mol
LogP7.06
Rot. Bonds17

About ethyl 17-methyloctadecanoate

ethyl 17-methyloctadecanoate (PubChem CID 122524767) has the molecular formula C21H42O2 and a molecular weight of 326.57 g/mol. Its IUPAC name is ethyl 17-methyloctadecanoate.

Molecular Properties

Compound Nameethyl 17-methyloctadecanoate
PubChem CID122524767
Molecular FormulaC21H42O2
Molecular Weight326.57 g/mol
Exact Mass326.32
IUPAC Nameethyl 17-methyloctadecanoate
SMILESCCOC(=O)CCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C21H42O2/c1-4-23-21(22)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20(2)3/h20H,4-19H2,1-3H3
InChIKeyISTPGCNXPRFXAG-UHFFFAOYSA-N
XLogP7.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.57
LogP ≤ 57.06
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

bismuthane;ethyl 6-methylheptanoate
CID 175540267
diethyl icosanedioate
CID 5058538
diethyl 2-methyltridecanedioate
CID 87116359
diethyl 2-methylicosanedioate
CID 87117877
diethyl 4-methylhexadecanedioate
CID 87116556
propyl 10-methylundecanoate
CID 138489997
diethyl 4-methylpentadecanedioate
CID 87116582
14-methylpentadecyl 13-methyltetradecanoate
CID 139914439
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
10-methylundecyl 9-methyldecanoate
CID 139914472
14-methylpentadecyl 9-methyldecanoate
CID 139914480

Frequently Asked Questions

What is the IUPAC name of ethyl 17-methyloctadecanoate?
The IUPAC name of ethyl 17-methyloctadecanoate (CID 122524767) is ethyl 17-methyloctadecanoate.
What is the SMILES notation for ethyl 17-methyloctadecanoate?
The canonical SMILES for ethyl 17-methyloctadecanoate is CCOC(=O)CCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of ethyl 17-methyloctadecanoate?
The InChIKey is ISTPGCNXPRFXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2/c1-4-23-21(22)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20(2)3/h20H,4-19H2,1-3H3.
What are the key properties of ethyl 17-methyloctadecanoate?
ethyl 17-methyloctadecanoate has a molecular weight of 326.57 g/mol, XLogP of 7.06, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 17-methyloctadecanoate is sourced from PubChem (CID 122524767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).