5-methyl-2-(2-propylhexyl)heptadecanoic acid

C27H54O2 — CID 142716426

IUPAC5-methyl-2-(2-propylhexyl)heptadecanoic acid
SMILESCCCCCCCCCCCCC(C)CCC(CC(CCC)CCCC)C(=O)O
InChIInChI=1S/C27H54O2/c1-5-8-10-11-12-13-14-15-16-17-19-24(4)21-22-26(27(28)29)23-25(18-7-3)20-9-6-2/h24-26H,5-23H2,1-4H3,(H,28,29)
InChIKeyKGGNJTLVRRHCNT-UHFFFAOYSA-N
MW410.73 g/mol
LogP9.41
Rot. Bonds22

About 5-methyl-2-(2-propylhexyl)heptadecanoic acid

5-methyl-2-(2-propylhexyl)heptadecanoic acid (PubChem CID 142716426) has the molecular formula C27H54O2 and a molecular weight of 410.73 g/mol. Its IUPAC name is 5-methyl-2-(2-propylhexyl)heptadecanoic acid.

Molecular Properties

Compound Name5-methyl-2-(2-propylhexyl)heptadecanoic acid
PubChem CID142716426
Molecular FormulaC27H54O2
Molecular Weight410.73 g/mol
Exact Mass410.41
IUPAC Name5-methyl-2-(2-propylhexyl)heptadecanoic acid
SMILESCCCCCCCCCCCCC(C)CCC(CC(CCC)CCCC)C(=O)O
InChIInChI=1S/C27H54O2/c1-5-8-10-11-12-13-14-15-16-17-19-24(4)21-22-26(27(28)29)23-25(18-7-3)20-9-6-2/h24-26H,5-23H2,1-4H3,(H,28,29)
InChIKeyKGGNJTLVRRHCNT-UHFFFAOYSA-N
XLogP9.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.73
LogP ≤ 59.41
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-butyl-4-hexyldodecanoic acid
CID 154499879
4-butyl-2-octyldecanoic acid
CID 87603205
2-(2-butyloctyl)pentadecanoic acid
CID 24947833
4,20-dimethyl-2-(2-propylhexyl)henicosanoic acid
CID 142716367
4,13-dimethyl-2-(2-propylhexyl)tetradecanoic acid
CID 142716327
2-decyl-4-hexyldodecanoic acid
CID 23195131
2-methyl-10-(2-propylheptyl)undecanedioic acid
CID 87578743
2-(2-butyloctyl)-12-methyltridecanoic acid
CID 24947832
2-butyl-4-methylundecanoic acid
CID 170848284
4-ethyl-2-hexyloctanoic acid
CID 23205425
(2R)-2-(2-methyloctyl)hexadecanoic acid
CID 174649727
2-hexadecyl-8-methylicosanoic acid
CID 87355804

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(2-propylhexyl)heptadecanoic acid?
The IUPAC name of 5-methyl-2-(2-propylhexyl)heptadecanoic acid (CID 142716426) is 5-methyl-2-(2-propylhexyl)heptadecanoic acid.
What is the SMILES notation for 5-methyl-2-(2-propylhexyl)heptadecanoic acid?
The canonical SMILES for 5-methyl-2-(2-propylhexyl)heptadecanoic acid is CCCCCCCCCCCCC(C)CCC(CC(CCC)CCCC)C(=O)O.
What is the InChIKey of 5-methyl-2-(2-propylhexyl)heptadecanoic acid?
The InChIKey is KGGNJTLVRRHCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O2/c1-5-8-10-11-12-13-14-15-16-17-19-24(4)21-22-26(27(28)29)23-25(18-7-3)20-9-6-2/h24-26H,5-23H2,1-4H3,(H,28,29).
What are the key properties of 5-methyl-2-(2-propylhexyl)heptadecanoic acid?
5-methyl-2-(2-propylhexyl)heptadecanoic acid has a molecular weight of 410.73 g/mol, XLogP of 9.41, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(2-propylhexyl)heptadecanoic acid is sourced from PubChem (CID 142716426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).