ethyl 2-ethyl-2,4,4,5-tetramethylhexanoate;formaldehyde;propane

C18H38O3 — CID 144536218

IUPACethyl 2-ethyl-2,4,4,5-tetramethylhexanoate;formaldehyde;propane
SMILESC=O.CCC.CCOC(=O)C(C)(CC)CC(C)(C)C(C)C
InChIInChI=1S/C14H28O2.C3H8.CH2O/c1-8-14(7,12(15)16-9-2)10-13(5,6)11(3)4;1-3-2;1-2/h11H,8-10H2,1-7H3;3H2,1-2H3;1H2
InChIKeyHQDVDODQMHQDLI-UHFFFAOYSA-N
MW302.50 g/mol
LogP5.27
Rot. Bonds6

About ethyl 2-ethyl-2,4,4,5-tetramethylhexanoate;formaldehyde;propane

ethyl 2-ethyl-2,4,4,5-tetramethylhexanoate;formaldehyde;propane (PubChem CID 144536218) has the molecular formula C18H38O3 and a molecular weight of 302.50 g/mol. Its IUPAC name is ethyl 2-ethyl-2,4,4,5-tetramethylhexanoate;formaldehyde;propane.

Molecular Properties

Compound Nameethyl 2-ethyl-2,4,4,5-tetramethylhexanoate;formaldehyde;propane
PubChem CID144536218
Molecular FormulaC18H38O3
Molecular Weight302.50 g/mol
Exact Mass302.28
IUPAC Nameethyl 2-ethyl-2,4,4,5-tetramethylhexanoate;formaldehyde;propane
SMILESC=O.CCC.CCOC(=O)C(C)(CC)CC(C)(C)C(C)C
InChIInChI=1S/C14H28O2.C3H8.CH2O/c1-8-14(7,12(15)16-9-2)10-13(5,6)11(3)4;1-3-2;1-2/h11H,8-10H2,1-7H3;3H2,1-2H3;1H2
InChIKeyHQDVDODQMHQDLI-UHFFFAOYSA-N
XLogP5.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.50
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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amino 4-carbamoyloxy-2-ethyl-2,4-dimethylhexanoate
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[3-[2-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxyethoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-2,4,4,5-tetramethylhexanoate;formaldehyde;propane?
The IUPAC name of ethyl 2-ethyl-2,4,4,5-tetramethylhexanoate;formaldehyde;propane (CID 144536218) is ethyl 2-ethyl-2,4,4,5-tetramethylhexanoate;formaldehyde;propane.
What is the SMILES notation for ethyl 2-ethyl-2,4,4,5-tetramethylhexanoate;formaldehyde;propane?
The canonical SMILES for ethyl 2-ethyl-2,4,4,5-tetramethylhexanoate;formaldehyde;propane is C=O.CCC.CCOC(=O)C(C)(CC)CC(C)(C)C(C)C.
What is the InChIKey of ethyl 2-ethyl-2,4,4,5-tetramethylhexanoate;formaldehyde;propane?
The InChIKey is HQDVDODQMHQDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2.C3H8.CH2O/c1-8-14(7,12(15)16-9-2)10-13(5,6)11(3)4;1-3-2;1-2/h11H,8-10H2,1-7H3;3H2,1-2H3;1H2.
What are the key properties of ethyl 2-ethyl-2,4,4,5-tetramethylhexanoate;formaldehyde;propane?
ethyl 2-ethyl-2,4,4,5-tetramethylhexanoate;formaldehyde;propane has a molecular weight of 302.50 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-2,4,4,5-tetramethylhexanoate;formaldehyde;propane is sourced from PubChem (CID 144536218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).