4-[2-[4-(2-ethoxyethoxy)-6-(2-propan-2-yloxyethoxy)heptan-2-yl]oxyethoxy]benzoic acid

C25H42O8 — CID 58861562

IUPAC4-[2-[4-(2-ethoxyethoxy)-6-(2-propan-2-yloxyethoxy)heptan-2-yl]oxyethoxy]benzoic acid
SMILESCCOCCOC(CC(C)OCCOc1ccc(C(=O)O)cc1)CC(C)OCCOC(C)C
InChIInChI=1S/C25H42O8/c1-6-28-11-12-33-24(17-20(4)30-14-13-29-19(2)3)18-21(5)31-15-16-32-23-9-7-22(8-10-23)25(26)27/h7-10,19-21,24H,6,11-18H2,1-5H3,(H,26,27)
InChIKeyYTLIIUXLPSGKBT-UHFFFAOYSA-N
MW470.60 g/mol
LogP4.20
Rot. Bonds20

About 4-[2-[4-(2-ethoxyethoxy)-6-(2-propan-2-yloxyethoxy)heptan-2-yl]oxyethoxy]benzoic acid

4-[2-[4-(2-ethoxyethoxy)-6-(2-propan-2-yloxyethoxy)heptan-2-yl]oxyethoxy]benzoic acid (PubChem CID 58861562) has the molecular formula C25H42O8 and a molecular weight of 470.60 g/mol. Its IUPAC name is 4-[2-[4-(2-ethoxyethoxy)-6-(2-propan-2-yloxyethoxy)heptan-2-yl]oxyethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-(2-ethoxyethoxy)-6-(2-propan-2-yloxyethoxy)heptan-2-yl]oxyethoxy]benzoic acid
PubChem CID58861562
Molecular FormulaC25H42O8
Molecular Weight470.60 g/mol
Exact Mass470.29
IUPAC Name4-[2-[4-(2-ethoxyethoxy)-6-(2-propan-2-yloxyethoxy)heptan-2-yl]oxyethoxy]benzoic acid
SMILESCCOCCOC(CC(C)OCCOc1ccc(C(=O)O)cc1)CC(C)OCCOC(C)C
InChIInChI=1S/C25H42O8/c1-6-28-11-12-33-24(17-20(4)30-14-13-29-19(2)3)18-21(5)31-15-16-32-23-9-7-22(8-10-23)25(26)27/h7-10,19-21,24H,6,11-18H2,1-5H3,(H,26,27)
InChIKeyYTLIIUXLPSGKBT-UHFFFAOYSA-N
XLogP4.20
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethoxyethoxy)-4-[4-(2-propan-2-yloxyethoxy)phenyl]benzene
CID 90249026
methane;4-[2-[4-(2-methoxyethoxy)-8-(2-methylpropoxy)-6-[2-(4-phenylphenoxy)ethoxy]decan-2-yl]oxyethoxy]benzoic acid
CID 160885358
4-[2-(2-propan-2-yloxyethoxy)ethoxy]benzohydrazide
CID 63576109
4-(2-butoxypropoxy)benzoic acid
CID 150329257
4-butan-2-yloxybenzoic acid
CID 5132695
1-[4-(2-ethoxyethoxy)phenyl]-2-hydroxy-2-methylpropan-1-one
CID 67978987
N-[4-(2-ethoxyethoxy)phenyl]-4-propan-2-yloxybenzamide
CID 17130636
2-propan-2-yloxyethyl 4-ethoxybenzoate
CID 78790018
4-(2-ethoxyethoxy)-N-[4-[[4-(2-ethoxyethoxy)benzoyl]amino]phenyl]benzamide
CID 17113406
4-[(4S)-4-methylhexoxy]benzoic acid;hydrochloride
CID 67933335
4-[2-[2-(2-fluoro-1-hydroxyprop-2-enoxy)ethoxy]ethoxy]benzoic acid
CID 129146696
4-[4-[4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoyl]oxybenzoyl]oxybenzoic acid
CID 171460630

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-ethoxyethoxy)-6-(2-propan-2-yloxyethoxy)heptan-2-yl]oxyethoxy]benzoic acid?
The IUPAC name of 4-[2-[4-(2-ethoxyethoxy)-6-(2-propan-2-yloxyethoxy)heptan-2-yl]oxyethoxy]benzoic acid (CID 58861562) is 4-[2-[4-(2-ethoxyethoxy)-6-(2-propan-2-yloxyethoxy)heptan-2-yl]oxyethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[4-(2-ethoxyethoxy)-6-(2-propan-2-yloxyethoxy)heptan-2-yl]oxyethoxy]benzoic acid?
The canonical SMILES for 4-[2-[4-(2-ethoxyethoxy)-6-(2-propan-2-yloxyethoxy)heptan-2-yl]oxyethoxy]benzoic acid is CCOCCOC(CC(C)OCCOc1ccc(C(=O)O)cc1)CC(C)OCCOC(C)C.
What is the InChIKey of 4-[2-[4-(2-ethoxyethoxy)-6-(2-propan-2-yloxyethoxy)heptan-2-yl]oxyethoxy]benzoic acid?
The InChIKey is YTLIIUXLPSGKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O8/c1-6-28-11-12-33-24(17-20(4)30-14-13-29-19(2)3)18-21(5)31-15-16-32-23-9-7-22(8-10-23)25(26)27/h7-10,19-21,24H,6,11-18H2,1-5H3,(H,26,27).
What are the key properties of 4-[2-[4-(2-ethoxyethoxy)-6-(2-propan-2-yloxyethoxy)heptan-2-yl]oxyethoxy]benzoic acid?
4-[2-[4-(2-ethoxyethoxy)-6-(2-propan-2-yloxyethoxy)heptan-2-yl]oxyethoxy]benzoic acid has a molecular weight of 470.60 g/mol, XLogP of 4.20, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-ethoxyethoxy)-6-(2-propan-2-yloxyethoxy)heptan-2-yl]oxyethoxy]benzoic acid is sourced from PubChem (CID 58861562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).