ethyl octadecanoate

C20H40O2 — CID 8122

IUPACethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC
InChIInChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h3-19H2,1-2H3
InChIKeyMVLVMROFTAUDAG-UHFFFAOYSA-N
MW312.54 g/mol
LogP6.81
Rot. Bonds17

About ethyl octadecanoate

ethyl octadecanoate (PubChem CID 8122) has the molecular formula C20H40O2 and a molecular weight of 312.54 g/mol. Its IUPAC name is ethyl octadecanoate.

Molecular Properties

Compound Nameethyl octadecanoate
PubChem CID8122
Molecular FormulaC20H40O2
Molecular Weight312.54 g/mol
Exact Mass312.30
IUPAC Nameethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC
InChIInChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h3-19H2,1-2H3
InChIKeyMVLVMROFTAUDAG-UHFFFAOYSA-N
XLogP6.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 56.81
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

Tricaprylin
CID 10850
Isopropyl Myristate
CID 8042
Methyl Palmitate
CID 8181
Dibutyl Sebacate
CID 7986
Isopropyl Palmitate
CID 8907
Methyl Laurate
CID 8139
Methyl Decanoate
CID 8050
Methyl Octanoate
CID 8091
Methyl Myristate
CID 31284
Methyl nonanoate
CID 15606
Ethyl Heptanoate
CID 7797
Diethyl Sebacate
CID 8049

Frequently Asked Questions

What is the IUPAC name of ethyl octadecanoate?
The IUPAC name of ethyl octadecanoate (CID 8122) is ethyl octadecanoate.
What is the SMILES notation for ethyl octadecanoate?
The canonical SMILES for ethyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC.
What is the InChIKey of ethyl octadecanoate?
The InChIKey is MVLVMROFTAUDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h3-19H2,1-2H3.
What are the key properties of ethyl octadecanoate?
ethyl octadecanoate has a molecular weight of 312.54 g/mol, XLogP of 6.81, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl octadecanoate is sourced from PubChem (CID 8122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).