boric acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanoic acid;(Z)-octadec-9-enoic acid

C33H69BO10 — CID 91666612

IUPACboric acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanoic acid;(Z)-octadec-9-enoic acid
SMILESCCC(CO)(CO)CO.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCC(=O)O.OB(O)O
InChIInChI=1S/C18H34O2.C9H18O2.C6H14O3.BH3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9(10)11;1-2-6(3-7,4-8)5-9;2-1(3)4/h9-10H,2-8,11-17H2,1H3,(H,19,20);2-8H2,1H3,(H,10,11);7-9H,2-5H2,1H3;2-4H/b10-9-;;;
InChIKeyKKZMRTLQYISAIC-BZKIHGKGSA-N
MW636.72 g/mol
LogP6.24
Rot. Bonds26

About boric acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanoic acid;(Z)-octadec-9-enoic acid

boric acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanoic acid;(Z)-octadec-9-enoic acid (PubChem CID 91666612) has the molecular formula C33H69BO10 and a molecular weight of 636.72 g/mol. Its IUPAC name is boric acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanoic acid;(Z)-octadec-9-enoic acid.

Molecular Properties

Compound Nameboric acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanoic acid;(Z)-octadec-9-enoic acid
PubChem CID91666612
Molecular FormulaC33H69BO10
Molecular Weight636.72 g/mol
Exact Mass636.50
IUPAC Nameboric acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanoic acid;(Z)-octadec-9-enoic acid
SMILESCCC(CO)(CO)CO.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCC(=O)O.OB(O)O
InChIInChI=1S/C18H34O2.C9H18O2.C6H14O3.BH3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9(10)11;1-2-6(3-7,4-8)5-9;2-1(3)4/h9-10H,2-8,11-17H2,1H3,(H,19,20);2-8H2,1H3,(H,10,11);7-9H,2-5H2,1H3;2-4H/b10-9-;;;
InChIKeyKKZMRTLQYISAIC-BZKIHGKGSA-N
XLogP6.24
TPSA195.98 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.72
LogP ≤ 56.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-octadec-9-enoic acid
CID 6436385
2-butyl-2-ethylpropane-1,3-diol;octadec-9-enoic acid
CID 173033224
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanoic acid
CID 18692882
docosanoic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanedioic acid
CID 159164096
tetrakis(dodecanoic acid);bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol)
CID 162110945
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;heptanoic acid;pentanoic acid
CID 87402381
2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-but-2-enedioic acid;(Z)-octadec-9-enoic acid
CID 175121878
(Z)-docos-13-en-1-ol;tetradecanoic acid
CID 175083189
docosanoic acid;(Z)-docos-13-en-1-ol
CID 174511877
butane-1,4-diol;octadec-9-enoic acid
CID 57346584
(Z)-docos-13-en-1-ol;octadecanoic acid
CID 174497002
hexadecanoic acid;(Z)-octadec-9-en-1-ol
CID 174574592

Frequently Asked Questions

What is the IUPAC name of boric acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanoic acid;(Z)-octadec-9-enoic acid?
The IUPAC name of boric acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanoic acid;(Z)-octadec-9-enoic acid (CID 91666612) is boric acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanoic acid;(Z)-octadec-9-enoic acid.
What is the SMILES notation for boric acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanoic acid;(Z)-octadec-9-enoic acid?
The canonical SMILES for boric acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanoic acid;(Z)-octadec-9-enoic acid is CCC(CO)(CO)CO.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCCC(=O)O.OB(O)O.
What is the InChIKey of boric acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanoic acid;(Z)-octadec-9-enoic acid?
The InChIKey is KKZMRTLQYISAIC-BZKIHGKGSA-N. The full InChI is InChI=1S/C18H34O2.C9H18O2.C6H14O3.BH3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9(10)11;1-2-6(3-7,4-8)5-9;2-1(3)4/h9-10H,2-8,11-17H2,1H3,(H,19,20);2-8H2,1H3,(H,10,11);7-9H,2-5H2,1H3;2-4H/b10-9-;;;.
What are the key properties of boric acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanoic acid;(Z)-octadec-9-enoic acid?
boric acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanoic acid;(Z)-octadec-9-enoic acid has a molecular weight of 636.72 g/mol, XLogP of 6.24, 26 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanoic acid;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 91666612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).