2-methyl-2-(2-octyldodecyl)octadecanoic acid

C39H78O2 — CID 170305076

IUPAC2-methyl-2-(2-octyldodecyl)octadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(C)(CC(CCCCCCCC)CCCCCCCCCC)C(=O)O
InChIInChI=1S/C39H78O2/c1-5-8-11-14-17-19-20-21-22-23-24-26-29-32-35-39(4,38(40)41)36-37(33-30-27-16-13-10-7-3)34-31-28-25-18-15-12-9-6-2/h37H,5-36H2,1-4H3,(H,40,41)
InChIKeyVGKURLQTNTZYST-UHFFFAOYSA-N
MW579.05 g/mol
LogP14.24
Rot. Bonds34

About 2-methyl-2-(2-octyldodecyl)octadecanoic acid

2-methyl-2-(2-octyldodecyl)octadecanoic acid (PubChem CID 170305076) has the molecular formula C39H78O2 and a molecular weight of 579.05 g/mol. Its IUPAC name is 2-methyl-2-(2-octyldodecyl)octadecanoic acid.

Molecular Properties

Compound Name2-methyl-2-(2-octyldodecyl)octadecanoic acid
PubChem CID170305076
Molecular FormulaC39H78O2
Molecular Weight579.05 g/mol
Exact Mass578.60
IUPAC Name2-methyl-2-(2-octyldodecyl)octadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(C)(CC(CCCCCCCC)CCCCCCCCCC)C(=O)O
InChIInChI=1S/C39H78O2/c1-5-8-11-14-17-19-20-21-22-23-24-26-29-32-35-39(4,38(40)41)36-37(33-30-27-16-13-10-7-3)34-31-28-25-18-15-12-9-6-2/h37H,5-36H2,1-4H3,(H,40,41)
InChIKeyVGKURLQTNTZYST-UHFFFAOYSA-N
XLogP14.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds34
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.05
LogP ≤ 514.24
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-(2-butylnonyl)-2-methyloctadecanoic acid
CID 175151563
2-(2-butyloctyl)-2-methyldecanedioic acid
CID 87569351
2-decyl-2-methyltetradecanoic acid
CID 611890
2-hexyl-2-methyldecanoic acid
CID 86051716
2-decyl-2-methylicosanoic acid
CID 174997379
2-methyl-2-(2-propylheptyl)butanedioic acid
CID 87579360
2-(2-ethylbutyl)-2,10-dimethylundecanedioic acid
CID 87569454
(Z)-2-dodecyl-2,4-dimethyloctadec-9-enoic acid
CID 174431545
azanium;2-butyl-2-methylhexadecanoic acid;chloride
CID 161127184
2-methylundecyl 2-methyl-2-nonyl-4-propyltetradecanoate
CID 175151526
2-(2-ethylbutyl)-2-methyldodecanedioic acid
CID 87569897
17-methyl-17,19-di(tetradecyl)pentatriacontane
CID 91342880

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-octyldodecyl)octadecanoic acid?
The IUPAC name of 2-methyl-2-(2-octyldodecyl)octadecanoic acid (CID 170305076) is 2-methyl-2-(2-octyldodecyl)octadecanoic acid.
What is the SMILES notation for 2-methyl-2-(2-octyldodecyl)octadecanoic acid?
The canonical SMILES for 2-methyl-2-(2-octyldodecyl)octadecanoic acid is CCCCCCCCCCCCCCCCC(C)(CC(CCCCCCCC)CCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-methyl-2-(2-octyldodecyl)octadecanoic acid?
The InChIKey is VGKURLQTNTZYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H78O2/c1-5-8-11-14-17-19-20-21-22-23-24-26-29-32-35-39(4,38(40)41)36-37(33-30-27-16-13-10-7-3)34-31-28-25-18-15-12-9-6-2/h37H,5-36H2,1-4H3,(H,40,41).
What are the key properties of 2-methyl-2-(2-octyldodecyl)octadecanoic acid?
2-methyl-2-(2-octyldodecyl)octadecanoic acid has a molecular weight of 579.05 g/mol, XLogP of 14.24, 34 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-octyldodecyl)octadecanoic acid is sourced from PubChem (CID 170305076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).