2-[2-[12-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-2,12-dimethyl-7-oxotridecan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid

C29H46O11 — CID 23431390

IUPAC2-[2-[12-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-2,12-dimethyl-7-oxotridecan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
SMILESCC(C)(CCCCC(=O)CCCCC(C)(C)C1CC(O)(CC(=O)O)CC(=O)O1)C1CC(O)(CC(=O)O)CC(=O)O1
InChIInChI=1S/C29H46O11/c1-26(2,20-13-28(37,15-22(31)32)17-24(35)39-20)11-7-5-9-19(30)10-6-8-12-27(3,4)21-14-29(38,16-23(33)34)18-25(36)40-21/h20-21,37-38H,5-18H2,1-4H3,(H,31,32)(H,33,34)
InChIKeySZOHZFYLEXSWNR-UHFFFAOYSA-N
MW570.68 g/mol
LogP3.55
Rot. Bonds16

About 2-[2-[12-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-2,12-dimethyl-7-oxotridecan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid

2-[2-[12-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-2,12-dimethyl-7-oxotridecan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid (PubChem CID 23431390) has the molecular formula C29H46O11 and a molecular weight of 570.68 g/mol. Its IUPAC name is 2-[2-[12-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-2,12-dimethyl-7-oxotridecan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[12-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-2,12-dimethyl-7-oxotridecan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
PubChem CID23431390
Molecular FormulaC29H46O11
Molecular Weight570.68 g/mol
Exact Mass570.30
IUPAC Name2-[2-[12-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-2,12-dimethyl-7-oxotridecan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
SMILESCC(C)(CCCCC(=O)CCCCC(C)(C)C1CC(O)(CC(=O)O)CC(=O)O1)C1CC(O)(CC(=O)O)CC(=O)O1
InChIInChI=1S/C29H46O11/c1-26(2,20-13-28(37,15-22(31)32)17-24(35)39-20)11-7-5-9-19(30)10-6-8-12-27(3,4)21-14-29(38,16-23(33)34)18-25(36)40-21/h20-21,37-38H,5-18H2,1-4H3,(H,31,32)(H,33,34)
InChIKeySZOHZFYLEXSWNR-UHFFFAOYSA-N
XLogP3.55
TPSA184.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.68
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-[12-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-2,12-dimethyl-7-oxotridecan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?
The IUPAC name of 2-[2-[12-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-2,12-dimethyl-7-oxotridecan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid (CID 23431390) is 2-[2-[12-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-2,12-dimethyl-7-oxotridecan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[12-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-2,12-dimethyl-7-oxotridecan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?
The canonical SMILES for 2-[2-[12-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-2,12-dimethyl-7-oxotridecan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid is CC(C)(CCCCC(=O)CCCCC(C)(C)C1CC(O)(CC(=O)O)CC(=O)O1)C1CC(O)(CC(=O)O)CC(=O)O1.
What is the InChIKey of 2-[2-[12-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-2,12-dimethyl-7-oxotridecan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?
The InChIKey is SZOHZFYLEXSWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O11/c1-26(2,20-13-28(37,15-22(31)32)17-24(35)39-20)11-7-5-9-19(30)10-6-8-12-27(3,4)21-14-29(38,16-23(33)34)18-25(36)40-21/h20-21,37-38H,5-18H2,1-4H3,(H,31,32)(H,33,34).
What are the key properties of 2-[2-[12-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-2,12-dimethyl-7-oxotridecan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid?
2-[2-[12-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-2,12-dimethyl-7-oxotridecan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid has a molecular weight of 570.68 g/mol, XLogP of 3.55, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[12-[4-(carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-2,12-dimethyl-7-oxotridecan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid is sourced from PubChem (CID 23431390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).