3,3-diethyloctane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,2,3-triethylhexanoic acid

C30H64O5 — CID 170309971

IUPAC3,3-diethyloctane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,2,3-triethylhexanoic acid
SMILESCCC(CO)(CO)CO.CCCC(CC)C(CC)(CC)C(=O)O.CCCCCC(CC)(CC)CC
InChIInChI=1S/C12H24O2.C12H26.C6H14O3/c1-5-9-10(6-2)12(7-3,8-4)11(13)14;1-5-9-10-11-12(6-2,7-3)8-4;1-2-6(3-7,4-8)5-9/h10H,5-9H2,1-4H3,(H,13,14);5-11H2,1-4H3;7-9H,2-5H2,1H3
InChIKeyMRCQKYXXEOINER-UHFFFAOYSA-N
MW504.84 g/mol
LogP7.85
Rot. Bonds18

About 3,3-diethyloctane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,2,3-triethylhexanoic acid

3,3-diethyloctane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,2,3-triethylhexanoic acid (PubChem CID 170309971) has the molecular formula C30H64O5 and a molecular weight of 504.84 g/mol. Its IUPAC name is 3,3-diethyloctane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,2,3-triethylhexanoic acid.

Molecular Properties

Compound Name3,3-diethyloctane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,2,3-triethylhexanoic acid
PubChem CID170309971
Molecular FormulaC30H64O5
Molecular Weight504.84 g/mol
Exact Mass504.48
IUPAC Name3,3-diethyloctane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,2,3-triethylhexanoic acid
SMILESCCC(CO)(CO)CO.CCCC(CC)C(CC)(CC)C(=O)O.CCCCCC(CC)(CC)CC
InChIInChI=1S/C12H24O2.C12H26.C6H14O3/c1-5-9-10(6-2)12(7-3,8-4)11(13)14;1-5-9-10-11-12(6-2,7-3)8-4;1-2-6(3-7,4-8)5-9/h10H,5-9H2,1-4H3,(H,13,14);5-11H2,1-4H3;7-9H,2-5H2,1H3
InChIKeyMRCQKYXXEOINER-UHFFFAOYSA-N
XLogP7.85
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.84
LogP ≤ 57.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dihydroxypropyl)-3-ethyl-2-hexylhexadecanoic acid
CID 88540706
silyl 2,2,3-triethylhexanoate
CID 173470037
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;heptanoic acid;pentanoic acid
CID 87402381
2,3-dibutyl-2-ethyldodecanoic acid
CID 91044194
2,5-dibutyl-2,5-diethyl-3,4-dimethylhexanedioic acid
CID 23347738
tetrakis(dodecanoic acid);bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol)
CID 162110945
docosanoic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanedioic acid
CID 159164096
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanoic acid
CID 18692882
2,3-dibutyl-2-octyldecanoic acid
CID 87603742
2-butyl-2-ethylpropane-1,3-diol
CID 87084275
2,2-di(undecyl)tridecan-1-ol
CID 176610401
2,2-dioctyldecan-1-ol
CID 87374856

Frequently Asked Questions

What is the IUPAC name of 3,3-diethyloctane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,2,3-triethylhexanoic acid?
The IUPAC name of 3,3-diethyloctane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,2,3-triethylhexanoic acid (CID 170309971) is 3,3-diethyloctane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,2,3-triethylhexanoic acid.
What is the SMILES notation for 3,3-diethyloctane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,2,3-triethylhexanoic acid?
The canonical SMILES for 3,3-diethyloctane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,2,3-triethylhexanoic acid is CCC(CO)(CO)CO.CCCC(CC)C(CC)(CC)C(=O)O.CCCCCC(CC)(CC)CC.
What is the InChIKey of 3,3-diethyloctane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,2,3-triethylhexanoic acid?
The InChIKey is MRCQKYXXEOINER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2.C12H26.C6H14O3/c1-5-9-10(6-2)12(7-3,8-4)11(13)14;1-5-9-10-11-12(6-2,7-3)8-4;1-2-6(3-7,4-8)5-9/h10H,5-9H2,1-4H3,(H,13,14);5-11H2,1-4H3;7-9H,2-5H2,1H3.
What are the key properties of 3,3-diethyloctane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,2,3-triethylhexanoic acid?
3,3-diethyloctane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,2,3-triethylhexanoic acid has a molecular weight of 504.84 g/mol, XLogP of 7.85, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyloctane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2,2,3-triethylhexanoic acid is sourced from PubChem (CID 170309971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).