sodium bis(3-ethoxy-3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]propanoate)

C46H62NaO8- — CID 159343919

IUPACsodium bis(3-ethoxy-3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]propanoate)
SMILESCCOC(CC(=O)[O-])c1ccc(OCC2=CC3(CCCCC3)CCC2)cc1.CCOC(CC(=O)[O-])c1ccc(OCC2=CC3(CCCCC3)CCC2)cc1.[Na+]
InChIInChI=1S/2C23H32O4.Na/c2*1-2-26-21(15-22(24)25)19-8-10-20(11-9-19)27-17-18-7-6-14-23(16-18)12-4-3-5-13-23;/h2*8-11,16,21H,2-7,12-15,17H2,1H3,(H,24,25);/q;;+1/p-2
InChIKeyLGMCJBNQYWMOMF-UHFFFAOYSA-L
MW765.98 g/mol
LogP5.69
Rot. Bonds16

About sodium bis(3-ethoxy-3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]propanoate)

sodium bis(3-ethoxy-3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]propanoate) (PubChem CID 159343919) has the molecular formula C46H62NaO8- and a molecular weight of 765.98 g/mol. Its IUPAC name is sodium bis(3-ethoxy-3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]propanoate).

Molecular Properties

Compound Namesodium bis(3-ethoxy-3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]propanoate)
PubChem CID159343919
Molecular FormulaC46H62NaO8-
Molecular Weight765.98 g/mol
Exact Mass765.43
IUPAC Namesodium bis(3-ethoxy-3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]propanoate)
SMILESCCOC(CC(=O)[O-])c1ccc(OCC2=CC3(CCCCC3)CCC2)cc1.CCOC(CC(=O)[O-])c1ccc(OCC2=CC3(CCCCC3)CCC2)cc1.[Na+]
InChIInChI=1S/2C23H32O4.Na/c2*1-2-26-21(15-22(24)25)19-8-10-20(11-9-19)27-17-18-7-6-14-23(16-18)12-4-3-5-13-23;/h2*8-11,16,21H,2-7,12-15,17H2,1H3,(H,24,25);/q;;+1/p-2
InChIKeyLGMCJBNQYWMOMF-UHFFFAOYSA-L
XLogP5.69
TPSA117.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.98
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium bis(3-ethoxy-3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]propanoate)?
The IUPAC name of sodium bis(3-ethoxy-3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]propanoate) (CID 159343919) is sodium bis(3-ethoxy-3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]propanoate).
What is the SMILES notation for sodium bis(3-ethoxy-3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]propanoate)?
The canonical SMILES for sodium bis(3-ethoxy-3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]propanoate) is CCOC(CC(=O)[O-])c1ccc(OCC2=CC3(CCCCC3)CCC2)cc1.CCOC(CC(=O)[O-])c1ccc(OCC2=CC3(CCCCC3)CCC2)cc1.[Na+].
What is the InChIKey of sodium bis(3-ethoxy-3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]propanoate)?
The InChIKey is LGMCJBNQYWMOMF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H32O4.Na/c2*1-2-26-21(15-22(24)25)19-8-10-20(11-9-19)27-17-18-7-6-14-23(16-18)12-4-3-5-13-23;/h2*8-11,16,21H,2-7,12-15,17H2,1H3,(H,24,25);/q;;+1/p-2.
What are the key properties of sodium bis(3-ethoxy-3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]propanoate)?
sodium bis(3-ethoxy-3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]propanoate) has a molecular weight of 765.98 g/mol, XLogP of 5.69, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium bis(3-ethoxy-3-[4-(spiro[5.5]undec-4-en-4-ylmethoxy)phenyl]propanoate) is sourced from PubChem (CID 159343919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).