2-methyl-10-(2-propylheptyl)undecanedioic acid

C22H42O4 — CID 87578743

IUPAC2-methyl-10-(2-propylheptyl)undecanedioic acid
SMILESCCCCCC(CCC)CC(CCCCCCCC(C)C(=O)O)C(=O)O
InChIInChI=1S/C22H42O4/c1-4-6-10-15-19(13-5-2)17-20(22(25)26)16-12-9-7-8-11-14-18(3)21(23)24/h18-20H,4-17H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyFYOYDEUOSQJUED-UHFFFAOYSA-N
MW370.57 g/mol
LogP6.53
Rot. Bonds18

About 2-methyl-10-(2-propylheptyl)undecanedioic acid

2-methyl-10-(2-propylheptyl)undecanedioic acid (PubChem CID 87578743) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is 2-methyl-10-(2-propylheptyl)undecanedioic acid.

Molecular Properties

Compound Name2-methyl-10-(2-propylheptyl)undecanedioic acid
PubChem CID87578743
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Name2-methyl-10-(2-propylheptyl)undecanedioic acid
SMILESCCCCCC(CCC)CC(CCCCCCCC(C)C(=O)O)C(=O)O
InChIInChI=1S/C22H42O4/c1-4-6-10-15-19(13-5-2)17-20(22(25)26)16-12-9-7-8-11-14-18(3)21(23)24/h18-20H,4-17H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyFYOYDEUOSQJUED-UHFFFAOYSA-N
XLogP6.53
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 56.53
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-decyl-4-hexyldodecanoic acid
CID 23195131
2-butyl-4-hexyldodecanoic acid
CID 154499879
4-butyl-2-octyldecanoic acid
CID 87603205
2-(2-butyloctyl)pentadecanoic acid
CID 24947833
2-(2-butyloctyl)-12-methyltridecanoic acid
CID 24947832
5-methyl-2-(2-propylhexyl)heptadecanoic acid
CID 142716426
2-nonyl-4-tridecylpentanedioic acid
CID 87929882
heptane;2-methylheptadecanoic acid
CID 175511035
4-ethyl-2-hexyloctanoic acid
CID 23205425
12-hexyl-2-(2-octyldodecyl)-13-oxotriacontanoic acid
CID 87788902
2-methyloctanoic acid chloride
CID 86745562
9-(hydroxymethyl)-2-methyloctadecanoic acid
CID 54108308

Frequently Asked Questions

What is the IUPAC name of 2-methyl-10-(2-propylheptyl)undecanedioic acid?
The IUPAC name of 2-methyl-10-(2-propylheptyl)undecanedioic acid (CID 87578743) is 2-methyl-10-(2-propylheptyl)undecanedioic acid.
What is the SMILES notation for 2-methyl-10-(2-propylheptyl)undecanedioic acid?
The canonical SMILES for 2-methyl-10-(2-propylheptyl)undecanedioic acid is CCCCCC(CCC)CC(CCCCCCCC(C)C(=O)O)C(=O)O.
What is the InChIKey of 2-methyl-10-(2-propylheptyl)undecanedioic acid?
The InChIKey is FYOYDEUOSQJUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-4-6-10-15-19(13-5-2)17-20(22(25)26)16-12-9-7-8-11-14-18(3)21(23)24/h18-20H,4-17H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 2-methyl-10-(2-propylheptyl)undecanedioic acid?
2-methyl-10-(2-propylheptyl)undecanedioic acid has a molecular weight of 370.57 g/mol, XLogP of 6.53, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-10-(2-propylheptyl)undecanedioic acid is sourced from PubChem (CID 87578743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).