hexyl 2-ethyl-2-methyloctanoate;hexyl 3-methylbutanoate

C28H56O4 — CID 174518027

IUPAChexyl 2-ethyl-2-methyloctanoate;hexyl 3-methylbutanoate
SMILESCCCCCCOC(=O)C(C)(CC)CCCCCC.CCCCCCOC(=O)CC(C)C
InChIInChI=1S/C17H34O2.C11H22O2/c1-5-8-10-12-14-17(4,7-3)16(18)19-15-13-11-9-6-2;1-4-5-6-7-8-13-11(12)9-10(2)3/h5-15H2,1-4H3;10H,4-9H2,1-3H3
InChIKeyLAMFMDMLTFYFFB-UHFFFAOYSA-N
MW456.75 g/mol
LogP8.65
Rot. Bonds19

About hexyl 2-ethyl-2-methyloctanoate;hexyl 3-methylbutanoate

hexyl 2-ethyl-2-methyloctanoate;hexyl 3-methylbutanoate (PubChem CID 174518027) has the molecular formula C28H56O4 and a molecular weight of 456.75 g/mol. Its IUPAC name is hexyl 2-ethyl-2-methyloctanoate;hexyl 3-methylbutanoate.

Molecular Properties

Compound Namehexyl 2-ethyl-2-methyloctanoate;hexyl 3-methylbutanoate
PubChem CID174518027
Molecular FormulaC28H56O4
Molecular Weight456.75 g/mol
Exact Mass456.42
IUPAC Namehexyl 2-ethyl-2-methyloctanoate;hexyl 3-methylbutanoate
SMILESCCCCCCOC(=O)C(C)(CC)CCCCCC.CCCCCCOC(=O)CC(C)C
InChIInChI=1S/C17H34O2.C11H22O2/c1-5-8-10-12-14-17(4,7-3)16(18)19-15-13-11-9-6-2;1-4-5-6-7-8-13-11(12)9-10(2)3/h5-15H2,1-4H3;10H,4-9H2,1-3H3
InChIKeyLAMFMDMLTFYFFB-UHFFFAOYSA-N
XLogP8.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.75
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

heptadecyl 2-ethyl-2-methyldodecanoate
CID 175595439
undecyl 2-methyl-2-nonyltridecanoate
CID 175595362
decyl 2-methyl-2-pentyltetradecanoate
CID 175595411
nonyl 3-methylbutanoate
CID 5463914
tridecyl 2-butyl-2-methyldecanoate
CID 175549124
heptyl 2-butyl-2-methyloctanoate
CID 138503683
tetradecyl 2-butyl-2-methyldecanoate
CID 175595396
tetradecyl 2-methyl-2-propyldecanoate
CID 175595393
octadecyl 2-(hydroxymethyl)-2-methylbutanoate
CID 58709243
tetradecyl 2-methyl-2-propylundecanoate
CID 175595471
4-[3-(2-ethyl-2-methylheptanoyl)oxypropoxy]-4-oxobutanoic acid
CID 88551530
6-O-decyl 1-O-octyl (4R)-2,2,4-trimethylhexanedioate
CID 3084706

Frequently Asked Questions

What is the IUPAC name of hexyl 2-ethyl-2-methyloctanoate;hexyl 3-methylbutanoate?
The IUPAC name of hexyl 2-ethyl-2-methyloctanoate;hexyl 3-methylbutanoate (CID 174518027) is hexyl 2-ethyl-2-methyloctanoate;hexyl 3-methylbutanoate.
What is the SMILES notation for hexyl 2-ethyl-2-methyloctanoate;hexyl 3-methylbutanoate?
The canonical SMILES for hexyl 2-ethyl-2-methyloctanoate;hexyl 3-methylbutanoate is CCCCCCOC(=O)C(C)(CC)CCCCCC.CCCCCCOC(=O)CC(C)C.
What is the InChIKey of hexyl 2-ethyl-2-methyloctanoate;hexyl 3-methylbutanoate?
The InChIKey is LAMFMDMLTFYFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O2.C11H22O2/c1-5-8-10-12-14-17(4,7-3)16(18)19-15-13-11-9-6-2;1-4-5-6-7-8-13-11(12)9-10(2)3/h5-15H2,1-4H3;10H,4-9H2,1-3H3.
What are the key properties of hexyl 2-ethyl-2-methyloctanoate;hexyl 3-methylbutanoate?
hexyl 2-ethyl-2-methyloctanoate;hexyl 3-methylbutanoate has a molecular weight of 456.75 g/mol, XLogP of 8.65, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-ethyl-2-methyloctanoate;hexyl 3-methylbutanoate is sourced from PubChem (CID 174518027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).