3-methyl-2-octyl-2-propylundecanoic acid

C23H46O2 — CID 91171107

IUPAC3-methyl-2-octyl-2-propylundecanoic acid
SMILESCCCCCCCCC(C)C(CCC)(CCCCCCCC)C(=O)O
InChIInChI=1S/C23H46O2/c1-5-8-10-12-14-16-18-21(4)23(19-7-3,22(24)25)20-17-15-13-11-9-6-2/h21H,5-20H2,1-4H3,(H,24,25)
InChIKeyAVDKEGRYAKXNKT-UHFFFAOYSA-N
MW354.62 g/mol
LogP7.99
Rot. Bonds18

About 3-methyl-2-octyl-2-propylundecanoic acid

3-methyl-2-octyl-2-propylundecanoic acid (PubChem CID 91171107) has the molecular formula C23H46O2 and a molecular weight of 354.62 g/mol. Its IUPAC name is 3-methyl-2-octyl-2-propylundecanoic acid.

Molecular Properties

Compound Name3-methyl-2-octyl-2-propylundecanoic acid
PubChem CID91171107
Molecular FormulaC23H46O2
Molecular Weight354.62 g/mol
Exact Mass354.35
IUPAC Name3-methyl-2-octyl-2-propylundecanoic acid
SMILESCCCCCCCCC(C)C(CCC)(CCCCCCCC)C(=O)O
InChIInChI=1S/C23H46O2/c1-5-8-10-12-14-16-18-21(4)23(19-7-3,22(24)25)20-17-15-13-11-9-6-2/h21H,5-20H2,1-4H3,(H,24,25)
InChIKeyAVDKEGRYAKXNKT-UHFFFAOYSA-N
XLogP7.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.62
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2,2-dioctylhexanedioic acid
CID 135359147
2,3-dibutyl-2-octyldecanoic acid
CID 87603742
2-(dihydroxymethyl)-2-hexadecyloctadecanoic acid
CID 154631851
2-(4,4-dimethylpentan-2-yl)-7-ethyl-2-propyloctanedioic acid
CID 152586889
16-(13-carboxytridecyl)-17-nonyltetratriacontane-1,16,34-tricarboxylic acid
CID 123152686
2,3-dibutyl-2-ethyldodecanoic acid
CID 91044194
3-butyl-2,2-dioctyldecanedioic acid
CID 91189239
10,13-dihexyl-11-methyldocosane-1,10,13,22-tetracarboxylic acid
CID 91415468
15,16,16,18,18,19-hexa(tetradecyl)tritriacontan-17-one
CID 175062470
2-(2,3-dihydroxypropyl)-3-ethyl-2-hexylhexadecanoic acid
CID 88540706
2,5-dibutyl-2,5-diethyl-3,4-dimethylhexanedioic acid
CID 23347738
7,9-dimethylpentadecane-8,8-disulfonic acid
CID 89439516

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-octyl-2-propylundecanoic acid?
The IUPAC name of 3-methyl-2-octyl-2-propylundecanoic acid (CID 91171107) is 3-methyl-2-octyl-2-propylundecanoic acid.
What is the SMILES notation for 3-methyl-2-octyl-2-propylundecanoic acid?
The canonical SMILES for 3-methyl-2-octyl-2-propylundecanoic acid is CCCCCCCCC(C)C(CCC)(CCCCCCCC)C(=O)O.
What is the InChIKey of 3-methyl-2-octyl-2-propylundecanoic acid?
The InChIKey is AVDKEGRYAKXNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O2/c1-5-8-10-12-14-16-18-21(4)23(19-7-3,22(24)25)20-17-15-13-11-9-6-2/h21H,5-20H2,1-4H3,(H,24,25).
What are the key properties of 3-methyl-2-octyl-2-propylundecanoic acid?
3-methyl-2-octyl-2-propylundecanoic acid has a molecular weight of 354.62 g/mol, XLogP of 7.99, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-octyl-2-propylundecanoic acid is sourced from PubChem (CID 91171107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).