3-methyl-2-(2-propylhexyl)nonadecanoic acid

C29H58O2 — CID 142716280

IUPAC3-methyl-2-(2-propylhexyl)nonadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(C)C(CC(CCC)CCCC)C(=O)O
InChIInChI=1S/C29H58O2/c1-5-8-10-11-12-13-14-15-16-17-18-19-20-21-23-26(4)28(29(30)31)25-27(22-7-3)24-9-6-2/h26-28H,5-25H2,1-4H3,(H,30,31)
InChIKeyVBXQNUUPOLZZGX-UHFFFAOYSA-N
MW438.78 g/mol
LogP10.19
Rot. Bonds24

About 3-methyl-2-(2-propylhexyl)nonadecanoic acid

3-methyl-2-(2-propylhexyl)nonadecanoic acid (PubChem CID 142716280) has the molecular formula C29H58O2 and a molecular weight of 438.78 g/mol. Its IUPAC name is 3-methyl-2-(2-propylhexyl)nonadecanoic acid.

Molecular Properties

Compound Name3-methyl-2-(2-propylhexyl)nonadecanoic acid
PubChem CID142716280
Molecular FormulaC29H58O2
Molecular Weight438.78 g/mol
Exact Mass438.44
IUPAC Name3-methyl-2-(2-propylhexyl)nonadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(C)C(CC(CCC)CCCC)C(=O)O
InChIInChI=1S/C29H58O2/c1-5-8-10-11-12-13-14-15-16-17-18-19-20-21-23-26(4)28(29(30)31)25-27(22-7-3)24-9-6-2/h26-28H,5-25H2,1-4H3,(H,30,31)
InChIKeyVBXQNUUPOLZZGX-UHFFFAOYSA-N
XLogP10.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.78
LogP ≤ 510.19
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

2-methyl-3-(2-propylheptyl)butanedioic acid
CID 87579570
3-methyl-2-(2-methylbutyl)decanoic acid
CID 151509127
2-(2-butyltetradecyl)propanedioic acid
CID 174968707
sodium;hydride;2-(2-propyltetradecyl)propanedioic acid
CID 174968853
5-methyl-2-(2-propylhexyl)heptadecanoic acid
CID 142716426
9-butyl-7-propylheptadecane
CID 91567761
7-butyl-9-propylhexadecane
CID 91502397
4-butyl-2-octyldecanoic acid
CID 87603205
2-butyl-4-hexyldodecanoic acid
CID 154499879
calcium;2-(2-butyldodecyl)propanedioic acid;hydride
CID 174967651
2-(2-butyloctyl)pentadecanoic acid
CID 24947833
2-icosan-2-ylhexanedioic acid
CID 87918872

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-propylhexyl)nonadecanoic acid?
The IUPAC name of 3-methyl-2-(2-propylhexyl)nonadecanoic acid (CID 142716280) is 3-methyl-2-(2-propylhexyl)nonadecanoic acid.
What is the SMILES notation for 3-methyl-2-(2-propylhexyl)nonadecanoic acid?
The canonical SMILES for 3-methyl-2-(2-propylhexyl)nonadecanoic acid is CCCCCCCCCCCCCCCCC(C)C(CC(CCC)CCCC)C(=O)O.
What is the InChIKey of 3-methyl-2-(2-propylhexyl)nonadecanoic acid?
The InChIKey is VBXQNUUPOLZZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58O2/c1-5-8-10-11-12-13-14-15-16-17-18-19-20-21-23-26(4)28(29(30)31)25-27(22-7-3)24-9-6-2/h26-28H,5-25H2,1-4H3,(H,30,31).
What are the key properties of 3-methyl-2-(2-propylhexyl)nonadecanoic acid?
3-methyl-2-(2-propylhexyl)nonadecanoic acid has a molecular weight of 438.78 g/mol, XLogP of 10.19, 24 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-propylhexyl)nonadecanoic acid is sourced from PubChem (CID 142716280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).