2-(2-butylnonyl)-2-methyloctadecanoic acid

C32H64O2 — CID 175151563

IUPAC2-(2-butylnonyl)-2-methyloctadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(C)(CC(CCCC)CCCCCCC)C(=O)O
InChIInChI=1S/C32H64O2/c1-5-8-11-13-14-15-16-17-18-19-20-21-23-25-28-32(4,31(33)34)29-30(26-10-7-3)27-24-22-12-9-6-2/h30H,5-29H2,1-4H3,(H,33,34)
InChIKeyNZHUROBZNZMKRP-UHFFFAOYSA-N
MW480.86 g/mol
LogP11.51
Rot. Bonds27

About 2-(2-butylnonyl)-2-methyloctadecanoic acid

2-(2-butylnonyl)-2-methyloctadecanoic acid (PubChem CID 175151563) has the molecular formula C32H64O2 and a molecular weight of 480.86 g/mol. Its IUPAC name is 2-(2-butylnonyl)-2-methyloctadecanoic acid.

Molecular Properties

Compound Name2-(2-butylnonyl)-2-methyloctadecanoic acid
PubChem CID175151563
Molecular FormulaC32H64O2
Molecular Weight480.86 g/mol
Exact Mass480.49
IUPAC Name2-(2-butylnonyl)-2-methyloctadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(C)(CC(CCCC)CCCCCCC)C(=O)O
InChIInChI=1S/C32H64O2/c1-5-8-11-13-14-15-16-17-18-19-20-21-23-25-28-32(4,31(33)34)29-30(26-10-7-3)27-24-22-12-9-6-2/h30H,5-29H2,1-4H3,(H,33,34)
InChIKeyNZHUROBZNZMKRP-UHFFFAOYSA-N
XLogP11.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.86
LogP ≤ 511.51
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-2-(2-octyldodecyl)octadecanoic acid
CID 170305076
2-(2-butyloctyl)-2-methyldecanedioic acid
CID 87569351
2-decyl-2-methyltetradecanoic acid
CID 611890
2-decyl-2-methylicosanoic acid
CID 174997379
2-hexyl-2-methyldecanoic acid
CID 86051716
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-(2-butylnonyl)-2-methyloctadecanoic acid?
The IUPAC name of 2-(2-butylnonyl)-2-methyloctadecanoic acid (CID 175151563) is 2-(2-butylnonyl)-2-methyloctadecanoic acid.
What is the SMILES notation for 2-(2-butylnonyl)-2-methyloctadecanoic acid?
The canonical SMILES for 2-(2-butylnonyl)-2-methyloctadecanoic acid is CCCCCCCCCCCCCCCCC(C)(CC(CCCC)CCCCCCC)C(=O)O.
What is the InChIKey of 2-(2-butylnonyl)-2-methyloctadecanoic acid?
The InChIKey is NZHUROBZNZMKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H64O2/c1-5-8-11-13-14-15-16-17-18-19-20-21-23-25-28-32(4,31(33)34)29-30(26-10-7-3)27-24-22-12-9-6-2/h30H,5-29H2,1-4H3,(H,33,34).
What are the key properties of 2-(2-butylnonyl)-2-methyloctadecanoic acid?
2-(2-butylnonyl)-2-methyloctadecanoic acid has a molecular weight of 480.86 g/mol, XLogP of 11.51, 27 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butylnonyl)-2-methyloctadecanoic acid is sourced from PubChem (CID 175151563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).