6-oxo-6-[2-[2-(1-phenylpentan-2-yloxy)ethoxy]ethoxy]hexanoic acid

C21H32O6 — CID 23063072

IUPAC6-oxo-6-[2-[2-(1-phenylpentan-2-yloxy)ethoxy]ethoxy]hexanoic acid
SMILESCCCC(Cc1ccccc1)OCCOCCOC(=O)CCCCC(=O)O
InChIInChI=1S/C21H32O6/c1-2-8-19(17-18-9-4-3-5-10-18)26-15-13-25-14-16-27-21(24)12-7-6-11-20(22)23/h3-5,9-10,19H,2,6-8,11-17H2,1H3,(H,22,23)
InChIKeyDGMNKTIAOFKXGP-UHFFFAOYSA-N
MW380.48 g/mol
LogP3.62
Rot. Bonds16

About 6-oxo-6-[2-[2-(1-phenylpentan-2-yloxy)ethoxy]ethoxy]hexanoic acid

6-oxo-6-[2-[2-(1-phenylpentan-2-yloxy)ethoxy]ethoxy]hexanoic acid (PubChem CID 23063072) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is 6-oxo-6-[2-[2-(1-phenylpentan-2-yloxy)ethoxy]ethoxy]hexanoic acid.

Molecular Properties

Compound Name6-oxo-6-[2-[2-(1-phenylpentan-2-yloxy)ethoxy]ethoxy]hexanoic acid
PubChem CID23063072
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name6-oxo-6-[2-[2-(1-phenylpentan-2-yloxy)ethoxy]ethoxy]hexanoic acid
SMILESCCCC(Cc1ccccc1)OCCOCCOC(=O)CCCCC(=O)O
InChIInChI=1S/C21H32O6/c1-2-8-19(17-18-9-4-3-5-10-18)26-15-13-25-14-16-27-21(24)12-7-6-11-20(22)23/h3-5,9-10,19H,2,6-8,11-17H2,1H3,(H,22,23)
InChIKeyDGMNKTIAOFKXGP-UHFFFAOYSA-N
XLogP3.62
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-butoxy-3-(2-butoxyethoxy)propyl]benzene;hexanedioic acid
CID 159223718
5-[2-[2-[2-[2-(1-hydroxybutoxy)ethoxy]ethoxy]ethoxy]ethoxy]-5-oxopentanoic acid
CID 91047897
bis[2-[2-(2-phenylethoxy)ethoxy]ethyl] hexanedioate
CID 69172633
6-[2-[2-(5-carboxypentanoyloxy)ethoxy]ethoxy]-6-oxohexanoic acid
CID 88544057
nonanoic acid;3-phenylmethoxypropyl octanoate
CID 168884740
6-O-benzyl 1-O-[2-(2-methoxyethoxy)ethyl] hexanedioate;bis[2-(2-methoxyethoxy)ethyl] hexanedioate;dibenzyl hexanedioate
CID 158933563
2-(2-phenoxyethoxy)ethyl octadecanoate
CID 18459535
6-(2-ethoxyethoxy)-6-oxohexanoic acid
CID 22169586
10-O-(2-ethylhexyl) 1-O-(2-phenylethyl) decanedioate
CID 118967604
5-phenylpentyl octanoate
CID 102283660
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
decyl 5-phenylpentanoate
CID 91723581

Frequently Asked Questions

What is the IUPAC name of 6-oxo-6-[2-[2-(1-phenylpentan-2-yloxy)ethoxy]ethoxy]hexanoic acid?
The IUPAC name of 6-oxo-6-[2-[2-(1-phenylpentan-2-yloxy)ethoxy]ethoxy]hexanoic acid (CID 23063072) is 6-oxo-6-[2-[2-(1-phenylpentan-2-yloxy)ethoxy]ethoxy]hexanoic acid.
What is the SMILES notation for 6-oxo-6-[2-[2-(1-phenylpentan-2-yloxy)ethoxy]ethoxy]hexanoic acid?
The canonical SMILES for 6-oxo-6-[2-[2-(1-phenylpentan-2-yloxy)ethoxy]ethoxy]hexanoic acid is CCCC(Cc1ccccc1)OCCOCCOC(=O)CCCCC(=O)O.
What is the InChIKey of 6-oxo-6-[2-[2-(1-phenylpentan-2-yloxy)ethoxy]ethoxy]hexanoic acid?
The InChIKey is DGMNKTIAOFKXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O6/c1-2-8-19(17-18-9-4-3-5-10-18)26-15-13-25-14-16-27-21(24)12-7-6-11-20(22)23/h3-5,9-10,19H,2,6-8,11-17H2,1H3,(H,22,23).
What are the key properties of 6-oxo-6-[2-[2-(1-phenylpentan-2-yloxy)ethoxy]ethoxy]hexanoic acid?
6-oxo-6-[2-[2-(1-phenylpentan-2-yloxy)ethoxy]ethoxy]hexanoic acid has a molecular weight of 380.48 g/mol, XLogP of 3.62, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-6-[2-[2-(1-phenylpentan-2-yloxy)ethoxy]ethoxy]hexanoic acid is sourced from PubChem (CID 23063072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).