ethyl dodecanoate

C14H28O2 — CID 7800

IUPACethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC
InChIInChI=1S/C14H28O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h3-13H2,1-2H3
InChIKeyMMXKVMNBHPAILY-UHFFFAOYSA-N
MW228.38 g/mol
LogP4.47
Rot. Bonds11

About ethyl dodecanoate

ethyl dodecanoate (PubChem CID 7800) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is ethyl dodecanoate.

Molecular Properties

Compound Nameethyl dodecanoate
PubChem CID7800
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Nameethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC
InChIInChI=1S/C14H28O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h3-13H2,1-2H3
InChIKeyMMXKVMNBHPAILY-UHFFFAOYSA-N
XLogP4.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 54.47
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

Isopropyl Myristate
CID 8042
Octyl Acetate
CID 8164
Ethyl hexanoate
CID 31265
Gamma-Decalactone
CID 12813
Methyl Palmitate
CID 8181
Gamma-Nonalactone
CID 7710
Dibutyl Sebacate
CID 7986
Isopropyl Palmitate
CID 8907
Methyl Laurate
CID 8139
Methyl Decanoate
CID 8050
Gamma-undecalactone
CID 7714
Methyl Octanoate
CID 8091

Frequently Asked Questions

What is the IUPAC name of ethyl dodecanoate?
The IUPAC name of ethyl dodecanoate (CID 7800) is ethyl dodecanoate.
What is the SMILES notation for ethyl dodecanoate?
The canonical SMILES for ethyl dodecanoate is CCCCCCCCCCCC(=O)OCC.
What is the InChIKey of ethyl dodecanoate?
The InChIKey is MMXKVMNBHPAILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h3-13H2,1-2H3.
What are the key properties of ethyl dodecanoate?
ethyl dodecanoate has a molecular weight of 228.38 g/mol, XLogP of 4.47, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl dodecanoate is sourced from PubChem (CID 7800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).