tetradecyl 2-ethylhexanoate

C22H44O2 — CID 545679

IUPACtetradecyl 2-ethylhexanoate
SMILESCCCCCCCCCCCCCCOC(=O)C(CC)CCCC
InChIInChI=1S/C22H44O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-20-24-22(23)21(6-3)19-8-5-2/h21H,4-20H2,1-3H3
InChIKeyYYVIVUWGOOIWIF-UHFFFAOYSA-N
MW340.59 g/mol
LogP7.45
Rot. Bonds18

About tetradecyl 2-ethylhexanoate

tetradecyl 2-ethylhexanoate (PubChem CID 545679) has the molecular formula C22H44O2 and a molecular weight of 340.59 g/mol. Its IUPAC name is tetradecyl 2-ethylhexanoate.

Molecular Properties

Compound Nametetradecyl 2-ethylhexanoate
PubChem CID545679
Molecular FormulaC22H44O2
Molecular Weight340.59 g/mol
Exact Mass340.33
IUPAC Nametetradecyl 2-ethylhexanoate
SMILESCCCCCCCCCCCCCCOC(=O)C(CC)CCCC
InChIInChI=1S/C22H44O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-20-24-22(23)21(6-3)19-8-5-2/h21H,4-20H2,1-3H3
InChIKeyYYVIVUWGOOIWIF-UHFFFAOYSA-N
XLogP7.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.59
LogP ≤ 57.45
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

CID 7641
CID 7641
CID 31283
CID 31283
CID 18686
CID 18686
CID 8122
CID 8122
CID 38762
CID 38762
CID 31278
CID 31278
CID 12366
CID 12366
CID 16255
CID 16255
CID 31271
CID 31271
CID 61466
CID 61466
CID 75320
CID 75320
CID 12588
CID 12588

Frequently Asked Questions

What is the IUPAC name of tetradecyl 2-ethylhexanoate?
The IUPAC name of tetradecyl 2-ethylhexanoate (CID 545679) is tetradecyl 2-ethylhexanoate.
What is the SMILES notation for tetradecyl 2-ethylhexanoate?
The canonical SMILES for tetradecyl 2-ethylhexanoate is CCCCCCCCCCCCCCOC(=O)C(CC)CCCC.
What is the InChIKey of tetradecyl 2-ethylhexanoate?
The InChIKey is YYVIVUWGOOIWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-20-24-22(23)21(6-3)19-8-5-2/h21H,4-20H2,1-3H3.
What are the key properties of tetradecyl 2-ethylhexanoate?
tetradecyl 2-ethylhexanoate has a molecular weight of 340.59 g/mol, XLogP of 7.45, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 2-ethylhexanoate is sourced from PubChem (CID 545679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).