(3S)-22-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonyl]-5,22-dioxodocosanoic acid

C31H56O7 — CID 158336226

IUPAC(3S)-22-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonyl]-5,22-dioxodocosanoic acid
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)C[C@@H](CC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C31H56O7/c1-30(2,3)37-28(35)22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-26(32)23-25(24-27(33)34)29(36)38-31(4,5)6/h25H,7-24H2,1-6H3,(H,33,34)/t25-/m0/s1
InChIKeyZCAJMPYHEAMNSR-VWLOTQADSA-N
MW540.78 g/mol
LogP7.96
Rot. Bonds22

About (3S)-22-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonyl]-5,22-dioxodocosanoic acid

(3S)-22-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonyl]-5,22-dioxodocosanoic acid (PubChem CID 158336226) has the molecular formula C31H56O7 and a molecular weight of 540.78 g/mol. Its IUPAC name is (3S)-22-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonyl]-5,22-dioxodocosanoic acid.

Molecular Properties

Compound Name(3S)-22-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonyl]-5,22-dioxodocosanoic acid
PubChem CID158336226
Molecular FormulaC31H56O7
Molecular Weight540.78 g/mol
Exact Mass540.40
IUPAC Name(3S)-22-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonyl]-5,22-dioxodocosanoic acid
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)C[C@@H](CC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C31H56O7/c1-30(2,3)37-28(35)22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-26(32)23-25(24-27(33)34)29(36)38-31(4,5)6/h25H,7-24H2,1-6H3,(H,33,34)/t25-/m0/s1
InChIKeyZCAJMPYHEAMNSR-VWLOTQADSA-N
XLogP7.96
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.78
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Pentadecanesuccinic acid
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CID 129728240

Frequently Asked Questions

What is the IUPAC name of (3S)-22-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonyl]-5,22-dioxodocosanoic acid?
The IUPAC name of (3S)-22-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonyl]-5,22-dioxodocosanoic acid (CID 158336226) is (3S)-22-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonyl]-5,22-dioxodocosanoic acid.
What is the SMILES notation for (3S)-22-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonyl]-5,22-dioxodocosanoic acid?
The canonical SMILES for (3S)-22-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonyl]-5,22-dioxodocosanoic acid is CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)C[C@@H](CC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (3S)-22-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonyl]-5,22-dioxodocosanoic acid?
The InChIKey is ZCAJMPYHEAMNSR-VWLOTQADSA-N. The full InChI is InChI=1S/C31H56O7/c1-30(2,3)37-28(35)22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-26(32)23-25(24-27(33)34)29(36)38-31(4,5)6/h25H,7-24H2,1-6H3,(H,33,34)/t25-/m0/s1.
What are the key properties of (3S)-22-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonyl]-5,22-dioxodocosanoic acid?
(3S)-22-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonyl]-5,22-dioxodocosanoic acid has a molecular weight of 540.78 g/mol, XLogP of 7.96, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-22-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonyl]-5,22-dioxodocosanoic acid is sourced from PubChem (CID 158336226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).