2-butyl-2-ethylpropane-1,3-diol;octadec-9-enoic acid

C27H54O4 — CID 173033224

IUPAC2-butyl-2-ethylpropane-1,3-diol;octadec-9-enoic acid
SMILESCCCCC(CC)(CO)CO.CCCCCCCCC=CCCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.C9H20O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-5-6-9(4-2,7-10)8-11/h9-10H,2-8,11-17H2,1H3,(H,19,20);10-11H,3-8H2,1-2H3
InChIKeyNMXHUNYTOCZZTE-UHFFFAOYSA-N
MW442.73 g/mol
LogP7.67
Rot. Bonds21

About 2-butyl-2-ethylpropane-1,3-diol;octadec-9-enoic acid

2-butyl-2-ethylpropane-1,3-diol;octadec-9-enoic acid (PubChem CID 173033224) has the molecular formula C27H54O4 and a molecular weight of 442.73 g/mol. Its IUPAC name is 2-butyl-2-ethylpropane-1,3-diol;octadec-9-enoic acid.

Molecular Properties

Compound Name2-butyl-2-ethylpropane-1,3-diol;octadec-9-enoic acid
PubChem CID173033224
Molecular FormulaC27H54O4
Molecular Weight442.73 g/mol
Exact Mass442.40
IUPAC Name2-butyl-2-ethylpropane-1,3-diol;octadec-9-enoic acid
SMILESCCCCC(CC)(CO)CO.CCCCCCCCC=CCCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.C9H20O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-5-6-9(4-2,7-10)8-11/h9-10H,2-8,11-17H2,1H3,(H,19,20);10-11H,3-8H2,1-2H3
InChIKeyNMXHUNYTOCZZTE-UHFFFAOYSA-N
XLogP7.67
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.73
LogP ≤ 57.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
boric acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanoic acid;(Z)-octadec-9-enoic acid
CID 91666612
2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-but-2-enedioic acid;(Z)-octadec-9-enoic acid
CID 175121878
zinc;(Z)-octadec-9-enoic acid;dibromide
CID 175148691
calcium;octadec-9-enoic acid;oxygen(2-)
CID 160947643
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
calcium;hexadec-9-enoic acid;hydride
CID 173150925
calcium;(Z)-hexadec-9-enoic acid;hydride
CID 174048732
ethanol;(Z)-octadec-9-enoic acid
CID 86591822
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanoic acid
CID 18692882
docos-13-enoic acid
CID 173024393

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-ethylpropane-1,3-diol;octadec-9-enoic acid?
The IUPAC name of 2-butyl-2-ethylpropane-1,3-diol;octadec-9-enoic acid (CID 173033224) is 2-butyl-2-ethylpropane-1,3-diol;octadec-9-enoic acid.
What is the SMILES notation for 2-butyl-2-ethylpropane-1,3-diol;octadec-9-enoic acid?
The canonical SMILES for 2-butyl-2-ethylpropane-1,3-diol;octadec-9-enoic acid is CCCCC(CC)(CO)CO.CCCCCCCCC=CCCCCCCCC(=O)O.
What is the InChIKey of 2-butyl-2-ethylpropane-1,3-diol;octadec-9-enoic acid?
The InChIKey is NMXHUNYTOCZZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2.C9H20O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-5-6-9(4-2,7-10)8-11/h9-10H,2-8,11-17H2,1H3,(H,19,20);10-11H,3-8H2,1-2H3.
What are the key properties of 2-butyl-2-ethylpropane-1,3-diol;octadec-9-enoic acid?
2-butyl-2-ethylpropane-1,3-diol;octadec-9-enoic acid has a molecular weight of 442.73 g/mol, XLogP of 7.67, 21 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-ethylpropane-1,3-diol;octadec-9-enoic acid is sourced from PubChem (CID 173033224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).