11-[2-(10-carboxylatodecoxy)phenoxy]undecanoate

C28H44O6-2 — CID 100934303

IUPAC11-[2-(10-carboxylatodecoxy)phenoxy]undecanoate
SMILESO=C([O-])CCCCCCCCCCOc1ccccc1OCCCCCCCCCCC(=O)[O-]
InChIInChI=1S/C28H46O6/c29-27(30)21-13-9-5-1-3-7-11-17-23-33-25-19-15-16-20-26(25)34-24-18-12-8-4-2-6-10-14-22-28(31)32/h15-16,19-20H,1-14,17-18,21-24H2,(H,29,30)(H,31,32)/p-2
InChIKeyHNVRFQXELWKCDA-UHFFFAOYSA-L
MW476.65 g/mol
LogP4.97
Rot. Bonds24

About 11-[2-(10-carboxylatodecoxy)phenoxy]undecanoate

11-[2-(10-carboxylatodecoxy)phenoxy]undecanoate (PubChem CID 100934303) has the molecular formula C28H44O6-2 and a molecular weight of 476.65 g/mol. Its IUPAC name is 11-[2-(10-carboxylatodecoxy)phenoxy]undecanoate.

Molecular Properties

Compound Name11-[2-(10-carboxylatodecoxy)phenoxy]undecanoate
PubChem CID100934303
Molecular FormulaC28H44O6-2
Molecular Weight476.65 g/mol
Exact Mass476.31
IUPAC Name11-[2-(10-carboxylatodecoxy)phenoxy]undecanoate
SMILESO=C([O-])CCCCCCCCCCOc1ccccc1OCCCCCCCCCCC(=O)[O-]
InChIInChI=1S/C28H46O6/c29-27(30)21-13-9-5-1-3-7-11-17-23-33-25-19-15-16-20-26(25)34-24-18-12-8-4-2-6-10-14-22-28(31)32/h15-16,19-20H,1-14,17-18,21-24H2,(H,29,30)(H,31,32)/p-2
InChIKeyHNVRFQXELWKCDA-UHFFFAOYSA-L
XLogP4.97
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.65
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 11-[2-(10-carboxylatodecoxy)phenoxy]undecanoate?
The IUPAC name of 11-[2-(10-carboxylatodecoxy)phenoxy]undecanoate (CID 100934303) is 11-[2-(10-carboxylatodecoxy)phenoxy]undecanoate.
What is the SMILES notation for 11-[2-(10-carboxylatodecoxy)phenoxy]undecanoate?
The canonical SMILES for 11-[2-(10-carboxylatodecoxy)phenoxy]undecanoate is O=C([O-])CCCCCCCCCCOc1ccccc1OCCCCCCCCCCC(=O)[O-].
What is the InChIKey of 11-[2-(10-carboxylatodecoxy)phenoxy]undecanoate?
The InChIKey is HNVRFQXELWKCDA-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H46O6/c29-27(30)21-13-9-5-1-3-7-11-17-23-33-25-19-15-16-20-26(25)34-24-18-12-8-4-2-6-10-14-22-28(31)32/h15-16,19-20H,1-14,17-18,21-24H2,(H,29,30)(H,31,32)/p-2.
What are the key properties of 11-[2-(10-carboxylatodecoxy)phenoxy]undecanoate?
11-[2-(10-carboxylatodecoxy)phenoxy]undecanoate has a molecular weight of 476.65 g/mol, XLogP of 4.97, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(10-carboxylatodecoxy)phenoxy]undecanoate is sourced from PubChem (CID 100934303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).