ethyl 2-dodecyltetradecanoate

C28H56O2 — CID 125289764

IUPACethyl 2-dodecyltetradecanoate
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)C(=O)OCC
InChIInChI=1S/C28H56O2/c1-4-7-9-11-13-15-17-19-21-23-25-27(28(29)30-6-3)26-24-22-20-18-16-14-12-10-8-5-2/h27H,4-26H2,1-3H3
InChIKeyZYSWVDPTOJQWHT-UHFFFAOYSA-N
MW424.75 g/mol
LogP9.79
Rot. Bonds24

About ethyl 2-dodecyltetradecanoate

ethyl 2-dodecyltetradecanoate (PubChem CID 125289764) has the molecular formula C28H56O2 and a molecular weight of 424.75 g/mol. Its IUPAC name is ethyl 2-dodecyltetradecanoate.

Molecular Properties

Compound Nameethyl 2-dodecyltetradecanoate
PubChem CID125289764
Molecular FormulaC28H56O2
Molecular Weight424.75 g/mol
Exact Mass424.43
IUPAC Nameethyl 2-dodecyltetradecanoate
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)C(=O)OCC
InChIInChI=1S/C28H56O2/c1-4-7-9-11-13-15-17-19-21-23-25-27(28(29)30-6-3)26-24-22-20-18-16-14-12-10-8-5-2/h27H,4-26H2,1-3H3
InChIKeyZYSWVDPTOJQWHT-UHFFFAOYSA-N
XLogP9.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.75
LogP ≤ 59.79
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

ethyl 2-hexyloctanoate
CID 18373010
ethyl 2-(3-hydroxypropyl)octanoate
CID 57193425
ethyl 2-ethyldocosanoate
CID 175304380
diethyl 2-octylbutanedioate
CID 15054026
tridecyl 2-hexadecylicosanoate
CID 159510432
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
hexadecyl 2-hexylicosanoate
CID 87088758
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
decyl 2-hexyltetradecanoate
CID 57466026
2-(2-hexyldecanoyloxy)acetic acid
CID 11659661

Frequently Asked Questions

What is the IUPAC name of ethyl 2-dodecyltetradecanoate?
The IUPAC name of ethyl 2-dodecyltetradecanoate (CID 125289764) is ethyl 2-dodecyltetradecanoate.
What is the SMILES notation for ethyl 2-dodecyltetradecanoate?
The canonical SMILES for ethyl 2-dodecyltetradecanoate is CCCCCCCCCCCCC(CCCCCCCCCCCC)C(=O)OCC.
What is the InChIKey of ethyl 2-dodecyltetradecanoate?
The InChIKey is ZYSWVDPTOJQWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O2/c1-4-7-9-11-13-15-17-19-21-23-25-27(28(29)30-6-3)26-24-22-20-18-16-14-12-10-8-5-2/h27H,4-26H2,1-3H3.
What are the key properties of ethyl 2-dodecyltetradecanoate?
ethyl 2-dodecyltetradecanoate has a molecular weight of 424.75 g/mol, XLogP of 9.79, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-dodecyltetradecanoate is sourced from PubChem (CID 125289764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).