2-(2-ethoxyethyl)-2-undec-10-enyltridec-12-enoic acid

C28H52O3 — CID 87866070

IUPAC2-(2-ethoxyethyl)-2-undec-10-enyltridec-12-enoic acid
SMILESC=CCCCCCCCCCC(CCCCCCCCCC=C)(CCOCC)C(=O)O
InChIInChI=1S/C28H52O3/c1-4-7-9-11-13-15-17-19-21-23-28(27(29)30,25-26-31-6-3)24-22-20-18-16-14-12-10-8-5-2/h4-5H,1-2,6-26H2,3H3,(H,29,30)
InChIKeyIRAFCUKGSXXREM-UHFFFAOYSA-N
MW436.72 g/mol
LogP8.88
Rot. Bonds25

About 2-(2-ethoxyethyl)-2-undec-10-enyltridec-12-enoic acid

2-(2-ethoxyethyl)-2-undec-10-enyltridec-12-enoic acid (PubChem CID 87866070) has the molecular formula C28H52O3 and a molecular weight of 436.72 g/mol. Its IUPAC name is 2-(2-ethoxyethyl)-2-undec-10-enyltridec-12-enoic acid.

Molecular Properties

Compound Name2-(2-ethoxyethyl)-2-undec-10-enyltridec-12-enoic acid
PubChem CID87866070
Molecular FormulaC28H52O3
Molecular Weight436.72 g/mol
Exact Mass436.39
IUPAC Name2-(2-ethoxyethyl)-2-undec-10-enyltridec-12-enoic acid
SMILESC=CCCCCCCCCCC(CCCCCCCCCC=C)(CCOCC)C(=O)O
InChIInChI=1S/C28H52O3/c1-4-7-9-11-13-15-17-19-21-23-28(27(29)30,25-26-31-6-3)24-22-20-18-16-14-12-10-8-5-2/h4-5H,1-2,6-26H2,3H3,(H,29,30)
InChIKeyIRAFCUKGSXXREM-UHFFFAOYSA-N
XLogP8.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.72
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

11-(2-ethoxyethoxy)undec-1-ene
CID 142718569
11-[2-(2-ethoxyethoxy)ethoxy]undec-1-ene
CID 142718592
2-bromo-2-methyltetradec-13-enoic acid
CID 87350164
2,2-dimethyl-5-pent-4-enoxypentanoic acid
CID 79114949
2-methyl-2-propyldec-9-enoic acid
CID 151821272
2-ethyl-2-fluoronon-8-enoic acid
CID 166852620
2-amino-2-methyldec-9-enoic acid
CID 76833646
2-(2-ethoxyethoxy)-2-undec-10-enylpropanedinitrile
CID 102057660
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
2,3-diethyl-2-pentadec-14-enylbutanedioic acid
CID 88816281

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethyl)-2-undec-10-enyltridec-12-enoic acid?
The IUPAC name of 2-(2-ethoxyethyl)-2-undec-10-enyltridec-12-enoic acid (CID 87866070) is 2-(2-ethoxyethyl)-2-undec-10-enyltridec-12-enoic acid.
What is the SMILES notation for 2-(2-ethoxyethyl)-2-undec-10-enyltridec-12-enoic acid?
The canonical SMILES for 2-(2-ethoxyethyl)-2-undec-10-enyltridec-12-enoic acid is C=CCCCCCCCCCC(CCCCCCCCCC=C)(CCOCC)C(=O)O.
What is the InChIKey of 2-(2-ethoxyethyl)-2-undec-10-enyltridec-12-enoic acid?
The InChIKey is IRAFCUKGSXXREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O3/c1-4-7-9-11-13-15-17-19-21-23-28(27(29)30,25-26-31-6-3)24-22-20-18-16-14-12-10-8-5-2/h4-5H,1-2,6-26H2,3H3,(H,29,30).
What are the key properties of 2-(2-ethoxyethyl)-2-undec-10-enyltridec-12-enoic acid?
2-(2-ethoxyethyl)-2-undec-10-enyltridec-12-enoic acid has a molecular weight of 436.72 g/mol, XLogP of 8.88, 25 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethyl)-2-undec-10-enyltridec-12-enoic acid is sourced from PubChem (CID 87866070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).