2-[2-[3-[3-[3-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]propoxy]propoxy]propyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid

C23H36O12 — CID 21303455

IUPAC2-[2-[3-[3-[3-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]propoxy]propoxy]propyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
SMILESO=C(O)CC1(O)CC(=O)OC(CCCOCCCOCCCC2CC(O)(CC(=O)O)CC(=O)O2)C1
InChIInChI=1S/C23H36O12/c24-18(25)12-22(30)10-16(34-20(28)14-22)4-1-6-32-8-3-9-33-7-2-5-17-11-23(31,13-19(26)27)15-21(29)35-17/h16-17,30-31H,1-15H2,(H,24,25)(H,26,27)
InChIKeyCQPQZRQGESLFOU-UHFFFAOYSA-N
MW504.53 g/mol
LogP0.79
Rot. Bonds16

About 2-[2-[3-[3-[3-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]propoxy]propoxy]propyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid

2-[2-[3-[3-[3-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]propoxy]propoxy]propyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid (PubChem CID 21303455) has the molecular formula C23H36O12 and a molecular weight of 504.53 g/mol. Its IUPAC name is 2-[2-[3-[3-[3-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]propoxy]propoxy]propyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[3-[3-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]propoxy]propoxy]propyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
PubChem CID21303455
Molecular FormulaC23H36O12
Molecular Weight504.53 g/mol
Exact Mass504.22
IUPAC Name2-[2-[3-[3-[3-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]propoxy]propoxy]propyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
SMILESO=C(O)CC1(O)CC(=O)OC(CCCOCCCOCCCC2CC(O)(CC(=O)O)CC(=O)O2)C1
InChIInChI=1S/C23H36O12/c24-18(25)12-22(30)10-16(34-20(28)14-22)4-1-6-32-8-3-9-33-7-2-5-17-11-23(31,13-19(26)27)15-21(29)35-17/h16-17,30-31H,1-15H2,(H,24,25)(H,26,27)
InChIKeyCQPQZRQGESLFOU-UHFFFAOYSA-N
XLogP0.79
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[3-[3-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]propoxy]propoxy]propyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?
The IUPAC name of 2-[2-[3-[3-[3-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]propoxy]propoxy]propyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid (CID 21303455) is 2-[2-[3-[3-[3-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]propoxy]propoxy]propyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-[3-[3-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]propoxy]propoxy]propyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?
The canonical SMILES for 2-[2-[3-[3-[3-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]propoxy]propoxy]propyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid is O=C(O)CC1(O)CC(=O)OC(CCCOCCCOCCCC2CC(O)(CC(=O)O)CC(=O)O2)C1.
What is the InChIKey of 2-[2-[3-[3-[3-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]propoxy]propoxy]propyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?
The InChIKey is CQPQZRQGESLFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O12/c24-18(25)12-22(30)10-16(34-20(28)14-22)4-1-6-32-8-3-9-33-7-2-5-17-11-23(31,13-19(26)27)15-21(29)35-17/h16-17,30-31H,1-15H2,(H,24,25)(H,26,27).
What are the key properties of 2-[2-[3-[3-[3-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]propoxy]propoxy]propyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?
2-[2-[3-[3-[3-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]propoxy]propoxy]propyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid has a molecular weight of 504.53 g/mol, XLogP of 0.79, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[3-[3-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]propoxy]propoxy]propyl]-4-hydroxy-6-oxooxan-4-yl]acetic acid is sourced from PubChem (CID 21303455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).