tetrakis(dodecanoic acid);bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol)

C60H124O14 — CID 162110945

IUPACtetrakis(dodecanoic acid);bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol)
SMILESCCC(CO)(CO)CO.CCC(CO)(CO)CO.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O
InChIInChI=1S/4C12H24O2.2C6H14O3/c4*1-2-3-4-5-6-7-8-9-10-11-12(13)14;2*1-2-6(3-7,4-8)5-9/h4*2-11H2,1H3,(H,13,14);2*7-9H,2-5H2,1H3
InChIKeyZGDKIXOTPYUJHO-UHFFFAOYSA-N
MW1069.64 g/mol
LogP14.69
Rot. Bonds48

About tetrakis(dodecanoic acid);bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol)

tetrakis(dodecanoic acid);bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol) (PubChem CID 162110945) has the molecular formula C60H124O14 and a molecular weight of 1069.64 g/mol. Its IUPAC name is tetrakis(dodecanoic acid);bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol).

Molecular Properties

Compound Nametetrakis(dodecanoic acid);bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol)
PubChem CID162110945
Molecular FormulaC60H124O14
Molecular Weight1069.64 g/mol
Exact Mass1068.90
IUPAC Nametetrakis(dodecanoic acid);bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol)
SMILESCCC(CO)(CO)CO.CCC(CO)(CO)CO.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O
InChIInChI=1S/4C12H24O2.2C6H14O3/c4*1-2-3-4-5-6-7-8-9-10-11-12(13)14;2*1-2-6(3-7,4-8)5-9/h4*2-11H2,1H3,(H,13,14);2*7-9H,2-5H2,1H3
InChIKeyZGDKIXOTPYUJHO-UHFFFAOYSA-N
XLogP14.69
TPSA270.58 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds48
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.64
LogP ≤ 514.69
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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-ethyl-2-(hydroxymethyl)propane-1,3-diol;heptanoic acid;pentanoic acid
CID 87402381
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanedioic acid
CID 158561574
2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexadecanoic acid)
CID 87424714
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(dodecanoic acid)
CID 86746601
2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexanedioic acid);octadecanoic acid
CID 160622558
azane;2,2-bis(hydroxymethyl)propane-1,3-diol;octadecanoic acid
CID 172688556
2,2-bis(hydroxymethyl)propane-1,3-diol;hexanoic acid
CID 87271774
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(hexanoic acid)
CID 173131245
boric acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanoic acid;(Z)-octadec-9-enoic acid
CID 91666612
dizinc bis(octadecanoic acid)
CID 175692946

Frequently Asked Questions

What is the IUPAC name of tetrakis(dodecanoic acid);bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol)?
The IUPAC name of tetrakis(dodecanoic acid);bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol) (CID 162110945) is tetrakis(dodecanoic acid);bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol).
What is the SMILES notation for tetrakis(dodecanoic acid);bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol)?
The canonical SMILES for tetrakis(dodecanoic acid);bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol) is CCC(CO)(CO)CO.CCC(CO)(CO)CO.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.
What is the InChIKey of tetrakis(dodecanoic acid);bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol)?
The InChIKey is ZGDKIXOTPYUJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/4C12H24O2.2C6H14O3/c4*1-2-3-4-5-6-7-8-9-10-11-12(13)14;2*1-2-6(3-7,4-8)5-9/h4*2-11H2,1H3,(H,13,14);2*7-9H,2-5H2,1H3.
What are the key properties of tetrakis(dodecanoic acid);bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol)?
tetrakis(dodecanoic acid);bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol) has a molecular weight of 1069.64 g/mol, XLogP of 14.69, 48 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(dodecanoic acid);bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol) is sourced from PubChem (CID 162110945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).