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

C23H46O6 — CID 6436385

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/C18H34O2.C5H12O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;6-1-5(2-7,3-8)4-9/h9-10H,2-8,11-17H2,1H3,(H,19,20);6-9H,1-4H2/b10-9-;
InChIKeyARWLNYJOVMFZNY-KVVVOXFISA-N
MW418.62 g/mol
LogP4.05
Rot. Bonds19

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

2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-octadec-9-enoic acid (PubChem CID 6436385) has the molecular formula C23H46O6 and a molecular weight of 418.62 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-octadec-9-enoic acid.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-octadec-9-enoic acid
PubChem CID6436385
Molecular FormulaC23H46O6
Molecular Weight418.62 g/mol
Exact Mass418.33
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/C18H34O2.C5H12O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;6-1-5(2-7,3-8)4-9/h9-10H,2-8,11-17H2,1H3,(H,19,20);6-9H,1-4H2/b10-9-;
InChIKeyARWLNYJOVMFZNY-KVVVOXFISA-N
XLogP4.05
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.62
LogP ≤ 54.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-octadec-9-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-but-2-enedioic acid;(Z)-octadec-9-enoic acid
CID 175121878
boric acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanoic acid;(Z)-octadec-9-enoic acid
CID 91666612
2-butyl-2-ethylpropane-1,3-diol;octadec-9-enoic acid
CID 173033224
ethanol;(Z)-octadec-9-enoic acid
CID 86591822
(E)-octadec-8-enoic acid
CID 5282758
(Z)-icos-10-enoic acid
CID 14513469
(Z)-hexadec-6-enoic acid;bis((Z)-hexadec-9-enoic acid)
CID 87285116
docosa-7,15-dienoic acid
CID 71359760
(E)-hexadec-8-enoic acid
CID 6430788
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexadecanoic acid)
CID 87424714
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-octadec-9-enoic acid?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-octadec-9-enoic acid (CID 6436385) is 2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-octadec-9-enoic acid.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-octadec-9-enoic acid?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-octadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)O.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-octadec-9-enoic acid?
The InChIKey is ARWLNYJOVMFZNY-KVVVOXFISA-N. The full InChI is InChI=1S/C18H34O2.C5H12O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;6-1-5(2-7,3-8)4-9/h9-10H,2-8,11-17H2,1H3,(H,19,20);6-9H,1-4H2/b10-9-;.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-octadec-9-enoic acid?
2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-octadec-9-enoic acid has a molecular weight of 418.62 g/mol, XLogP of 4.05, 19 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 6436385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).