2-methylhenicosanedioic acid

C22H42O4 — CID 21286141

IUPAC2-methylhenicosanedioic acid
SMILESCC(CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C22H42O4/c1-20(22(25)26)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21(23)24/h20H,2-19H2,1H3,(H,23,24)(H,25,26)
InChIKeyBVRCCIGUPGQGPW-UHFFFAOYSA-N
MW370.57 g/mol
LogP6.81
Rot. Bonds20

About 2-methylhenicosanedioic acid

2-methylhenicosanedioic acid (PubChem CID 21286141) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is 2-methylhenicosanedioic acid.

Molecular Properties

Compound Name2-methylhenicosanedioic acid
PubChem CID21286141
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Name2-methylhenicosanedioic acid
SMILESCC(CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C22H42O4/c1-20(22(25)26)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21(23)24/h20H,2-19H2,1H3,(H,23,24)(H,25,26)
InChIKeyBVRCCIGUPGQGPW-UHFFFAOYSA-N
XLogP6.81
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylheptadecanoic acid;16-methylheptadecanoic acid
CID 158902500
8-amino-2-methyl-8-oxooctanoic acid
CID 57306810
6-methyl-7-oxooctanoic acid
CID 71756573
2,9-dimethyldecanoic acid
CID 22251838
19-methylheptatriacontanedioic acid
CID 141009772
2,11-dimethyldodecanoic acid
CID 22251841
16-methylheptadecanoic acid
CID 87200881
8-hydroperoxy-7-methyl-8-oxooctanoic acid
CID 87972383
19-methoxy-18-methyl-19-oxononadecanoic acid
CID 89462442
8-methylnonanoic acid;zinc
CID 175431403
azane;16-methylheptadecanoic acid
CID 161380406
20-hydroxyhenicosanoic acid
CID 19591814

Frequently Asked Questions

What is the IUPAC name of 2-methylhenicosanedioic acid?
The IUPAC name of 2-methylhenicosanedioic acid (CID 21286141) is 2-methylhenicosanedioic acid.
What is the SMILES notation for 2-methylhenicosanedioic acid?
The canonical SMILES for 2-methylhenicosanedioic acid is CC(CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 2-methylhenicosanedioic acid?
The InChIKey is BVRCCIGUPGQGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-20(22(25)26)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21(23)24/h20H,2-19H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 2-methylhenicosanedioic acid?
2-methylhenicosanedioic acid has a molecular weight of 370.57 g/mol, XLogP of 6.81, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhenicosanedioic acid is sourced from PubChem (CID 21286141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).