2-(2-methylpentyl)-8-(oxiran-2-yl)octanoic acid

C16H30O3 — CID 87883553

IUPAC2-(2-methylpentyl)-8-(oxiran-2-yl)octanoic acid
SMILESCCCC(C)CC(CCCCCCC1CO1)C(=O)O
InChIInChI=1S/C16H30O3/c1-3-8-13(2)11-14(16(17)18)9-6-4-5-7-10-15-12-19-15/h13-15H,3-12H2,1-2H3,(H,17,18)
InChIKeyNGHJGPRTDZCQHH-UHFFFAOYSA-N
MW270.41 g/mol
LogP4.25
Rot. Bonds12

About 2-(2-methylpentyl)-8-(oxiran-2-yl)octanoic acid

2-(2-methylpentyl)-8-(oxiran-2-yl)octanoic acid (PubChem CID 87883553) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is 2-(2-methylpentyl)-8-(oxiran-2-yl)octanoic acid.

Molecular Properties

Compound Name2-(2-methylpentyl)-8-(oxiran-2-yl)octanoic acid
PubChem CID87883553
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Name2-(2-methylpentyl)-8-(oxiran-2-yl)octanoic acid
SMILESCCCC(C)CC(CCCCCCC1CO1)C(=O)O
InChIInChI=1S/C16H30O3/c1-3-8-13(2)11-14(16(17)18)9-6-4-5-7-10-15-12-19-15/h13-15H,3-12H2,1-2H3,(H,17,18)
InChIKeyNGHJGPRTDZCQHH-UHFFFAOYSA-N
XLogP4.25
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(2-methyloctyl)hexadecanoic acid
CID 174649727
2-butyl-4-methylundecanoic acid
CID 170848284
azane;2-(4-hydroxy-2-methylbutyl)octadecanoic acid
CID 174875304
2-nonyl-4-tridecylpentanedioic acid
CID 87929882
2-heptyl-4-methylhexadecanedioic acid
CID 174745209
10,10-dimethyl-2-(oxiran-2-ylmethyl)undecanoic acid
CID 162063224
(2R)-2-octadecyloxirane
CID 98043533
2-tetradecyloxirane
CID 23741
2-tetratetracontyloxirane
CID 102093754
(2S)-2-pentadecyloxirane
CID 10706151
2-hexatetracontyloxirane
CID 102093756
2-hexadecyloxirane;2-hexyloxirane
CID 161227178

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpentyl)-8-(oxiran-2-yl)octanoic acid?
The IUPAC name of 2-(2-methylpentyl)-8-(oxiran-2-yl)octanoic acid (CID 87883553) is 2-(2-methylpentyl)-8-(oxiran-2-yl)octanoic acid.
What is the SMILES notation for 2-(2-methylpentyl)-8-(oxiran-2-yl)octanoic acid?
The canonical SMILES for 2-(2-methylpentyl)-8-(oxiran-2-yl)octanoic acid is CCCC(C)CC(CCCCCCC1CO1)C(=O)O.
What is the InChIKey of 2-(2-methylpentyl)-8-(oxiran-2-yl)octanoic acid?
The InChIKey is NGHJGPRTDZCQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3/c1-3-8-13(2)11-14(16(17)18)9-6-4-5-7-10-15-12-19-15/h13-15H,3-12H2,1-2H3,(H,17,18).
What are the key properties of 2-(2-methylpentyl)-8-(oxiran-2-yl)octanoic acid?
2-(2-methylpentyl)-8-(oxiran-2-yl)octanoic acid has a molecular weight of 270.41 g/mol, XLogP of 4.25, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpentyl)-8-(oxiran-2-yl)octanoic acid is sourced from PubChem (CID 87883553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).