ethane;4-(3-hydroxypropyl)-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid

C25H44O10 — CID 170966379

IUPACethane;4-(3-hydroxypropyl)-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid
SMILESCC.COCCOCCOCCOCCOCCOCCOc1cc(C(=O)O)ccc1CCCO
InChIInChI=1S/C23H38O10.C2H6/c1-27-7-8-28-9-10-29-11-12-30-13-14-31-15-16-32-17-18-33-22-19-21(23(25)26)5-4-20(22)3-2-6-24;1-2/h4-5,19,24H,2-3,6-18H2,1H3,(H,25,26);1-2H3
InChIKeyLMCYCZAZPDFYKR-UHFFFAOYSA-N
MW504.62 g/mol
LogP2.44
Rot. Bonds23

About ethane;4-(3-hydroxypropyl)-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid

ethane;4-(3-hydroxypropyl)-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid (PubChem CID 170966379) has the molecular formula C25H44O10 and a molecular weight of 504.62 g/mol. Its IUPAC name is ethane;4-(3-hydroxypropyl)-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid.

Molecular Properties

Compound Nameethane;4-(3-hydroxypropyl)-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid
PubChem CID170966379
Molecular FormulaC25H44O10
Molecular Weight504.62 g/mol
Exact Mass504.29
IUPAC Nameethane;4-(3-hydroxypropyl)-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid
SMILESCC.COCCOCCOCCOCCOCCOCCOc1cc(C(=O)O)ccc1CCCO
InChIInChI=1S/C23H38O10.C2H6/c1-27-7-8-28-9-10-29-11-12-30-13-14-31-15-16-32-17-18-33-22-19-21(23(25)26)5-4-20(22)3-2-6-24;1-2/h4-5,19,24H,2-3,6-18H2,1H3,(H,25,26);1-2H3
InChIKeyLMCYCZAZPDFYKR-UHFFFAOYSA-N
XLogP2.44
TPSA122.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethane;4-(3-hydroxypropyl)-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid with MolForge

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Related Compounds

3-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzoic acid
CID 103177358
3-amino-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid
CID 104564096
3-methoxy-4-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103408909
4-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]benzoic acid
CID 103175922
4-(2-methoxyethoxy)-3-methylbenzoic acid
CID 58551370
[4-(hydroxymethyl)-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methanol
CID 86247130
3-fluoro-4-(2-methoxyethoxy)benzoic acid
CID 28604965
3-but-3-enoxy-4-pentylbenzoic acid
CID 118480291
4-(3-methoxypropoxy)-3-methylbenzoic acid
CID 62703570
3-(2-methoxyethoxy)-4-methylsulfanylbenzoic acid
CID 23204630
3-ethoxy-4-(4-methoxybutoxy)benzoic acid
CID 104647711
3-chloro-4-(4-methoxybutoxy)benzoic acid
CID 104646800

Frequently Asked Questions

What is the IUPAC name of ethane;4-(3-hydroxypropyl)-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid?
The IUPAC name of ethane;4-(3-hydroxypropyl)-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid (CID 170966379) is ethane;4-(3-hydroxypropyl)-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid.
What is the SMILES notation for ethane;4-(3-hydroxypropyl)-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid?
The canonical SMILES for ethane;4-(3-hydroxypropyl)-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid is CC.COCCOCCOCCOCCOCCOCCOc1cc(C(=O)O)ccc1CCCO.
What is the InChIKey of ethane;4-(3-hydroxypropyl)-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid?
The InChIKey is LMCYCZAZPDFYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O10.C2H6/c1-27-7-8-28-9-10-29-11-12-30-13-14-31-15-16-32-17-18-33-22-19-21(23(25)26)5-4-20(22)3-2-6-24;1-2/h4-5,19,24H,2-3,6-18H2,1H3,(H,25,26);1-2H3.
What are the key properties of ethane;4-(3-hydroxypropyl)-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid?
ethane;4-(3-hydroxypropyl)-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid has a molecular weight of 504.62 g/mol, XLogP of 2.44, 23 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(3-hydroxypropyl)-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid is sourced from PubChem (CID 170966379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).