2-(3-ethyloctan-3-yl)-2-octan-3-yldodecanoic acid

C30H60O2 — CID 175091630

IUPAC2-(3-ethyloctan-3-yl)-2-octan-3-yldodecanoic acid
SMILESCCCCCCCCCCC(C(=O)O)(C(CC)CCCCC)C(CC)(CC)CCCCC
InChIInChI=1S/C30H60O2/c1-7-13-16-17-18-19-20-23-26-30(28(31)32,27(10-4)24-21-14-8-2)29(11-5,12-6)25-22-15-9-3/h27H,7-26H2,1-6H3,(H,31,32)
InChIKeyBVQABYLAPLFSJW-UHFFFAOYSA-N
MW452.81 g/mol
LogP10.58
Rot. Bonds23

About 2-(3-ethyloctan-3-yl)-2-octan-3-yldodecanoic acid

2-(3-ethyloctan-3-yl)-2-octan-3-yldodecanoic acid (PubChem CID 175091630) has the molecular formula C30H60O2 and a molecular weight of 452.81 g/mol. Its IUPAC name is 2-(3-ethyloctan-3-yl)-2-octan-3-yldodecanoic acid.

Molecular Properties

Compound Name2-(3-ethyloctan-3-yl)-2-octan-3-yldodecanoic acid
PubChem CID175091630
Molecular FormulaC30H60O2
Molecular Weight452.81 g/mol
Exact Mass452.46
IUPAC Name2-(3-ethyloctan-3-yl)-2-octan-3-yldodecanoic acid
SMILESCCCCCCCCCCC(C(=O)O)(C(CC)CCCCC)C(CC)(CC)CCCCC
InChIInChI=1S/C30H60O2/c1-7-13-16-17-18-19-20-23-26-30(28(31)32,27(10-4)24-21-14-8-2)29(11-5,12-6)25-22-15-9-3/h27H,7-26H2,1-6H3,(H,31,32)
InChIKeyBVQABYLAPLFSJW-UHFFFAOYSA-N
XLogP10.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.81
LogP ≤ 510.58
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

2,3-dibutyl-2-octyldecanoic acid
CID 87603742
2,3-dibutyl-2-ethyldodecanoic acid
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3-ethyl-2-methyl-2-(5-methylhexyl)decanoic acid
CID 151889594
3-ethyl-2-ethylsilyl-2-heptyldecanoic acid
CID 151585922
2-butyl-2-dodecan-5-ylpropanedioic acid
CID 156789109
2-fluoro-3-octyl-2-undecyltetradecanoic acid
CID 175533993
2-(2,3-dihydroxypropyl)-3-ethyl-2-hexylhexadecanoic acid
CID 88540706
15,16,16,18,18,19-hexa(tetradecyl)tritriacontan-17-one
CID 175062470
azane;3-decyl-2,2-dimethyltridecanoic acid
CID 175058079
2,3-diethyl-2-sulfanyloctadec-9-enoic acid
CID 173455742
16-(13-carboxytridecyl)-17-nonyltetratriacontane-1,16,34-tricarboxylic acid
CID 123152686
lithium;sodium;2-octan-3-yl-2-octylpropanedioate
CID 139412058

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyloctan-3-yl)-2-octan-3-yldodecanoic acid?
The IUPAC name of 2-(3-ethyloctan-3-yl)-2-octan-3-yldodecanoic acid (CID 175091630) is 2-(3-ethyloctan-3-yl)-2-octan-3-yldodecanoic acid.
What is the SMILES notation for 2-(3-ethyloctan-3-yl)-2-octan-3-yldodecanoic acid?
The canonical SMILES for 2-(3-ethyloctan-3-yl)-2-octan-3-yldodecanoic acid is CCCCCCCCCCC(C(=O)O)(C(CC)CCCCC)C(CC)(CC)CCCCC.
What is the InChIKey of 2-(3-ethyloctan-3-yl)-2-octan-3-yldodecanoic acid?
The InChIKey is BVQABYLAPLFSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60O2/c1-7-13-16-17-18-19-20-23-26-30(28(31)32,27(10-4)24-21-14-8-2)29(11-5,12-6)25-22-15-9-3/h27H,7-26H2,1-6H3,(H,31,32).
What are the key properties of 2-(3-ethyloctan-3-yl)-2-octan-3-yldodecanoic acid?
2-(3-ethyloctan-3-yl)-2-octan-3-yldodecanoic acid has a molecular weight of 452.81 g/mol, XLogP of 10.58, 23 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyloctan-3-yl)-2-octan-3-yldodecanoic acid is sourced from PubChem (CID 175091630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).