2-methylbutane-1,4-diol;octadec-9-enoic acid

C23H46O4 — CID 173421300

IUPAC2-methylbutane-1,4-diol;octadec-9-enoic acid
SMILESCC(CO)CCO.CCCCCCCCC=CCCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.C5H12O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-5(4-7)2-3-6/h9-10H,2-8,11-17H2,1H3,(H,19,20);5-7H,2-4H2,1H3
InChIKeyFHBXJIJMDRZJSW-UHFFFAOYSA-N
MW386.62 g/mol
LogP6.11
Rot. Bonds18

About 2-methylbutane-1,4-diol;octadec-9-enoic acid

2-methylbutane-1,4-diol;octadec-9-enoic acid (PubChem CID 173421300) has the molecular formula C23H46O4 and a molecular weight of 386.62 g/mol. Its IUPAC name is 2-methylbutane-1,4-diol;octadec-9-enoic acid.

Molecular Properties

Compound Name2-methylbutane-1,4-diol;octadec-9-enoic acid
PubChem CID173421300
Molecular FormulaC23H46O4
Molecular Weight386.62 g/mol
Exact Mass386.34
IUPAC Name2-methylbutane-1,4-diol;octadec-9-enoic acid
SMILESCC(CO)CCO.CCCCCCCCC=CCCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.C5H12O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-5(4-7)2-3-6/h9-10H,2-8,11-17H2,1H3,(H,19,20);5-7H,2-4H2,1H3
InChIKeyFHBXJIJMDRZJSW-UHFFFAOYSA-N
XLogP6.11
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 56.11
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

heptakis(octadec-9-enoic acid);propane-1,2-diol
CID 173318203
bis(ethane-1,2-diol);(Z)-octadec-9-enoic acid
CID 87653500
(Z)-docos-13-en-1-ol;tetradecanoic acid
CID 175083189
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
docosanoic acid;(Z)-docos-13-en-1-ol
CID 174511877
butan-1-ol;tris((Z)-octadec-9-enoic acid)
CID 175775757
2-(hydroxymethyl)pentane-1,5-diol;octadec-9-enoic acid
CID 173033204
dilithium;hydride;(Z)-octadec-9-enoic acid
CID 174491446
sodium;hydride;(Z)-octadec-9-enoic acid
CID 172995005
sodium;hexadec-9-enoic acid;hydride
CID 172998914

Frequently Asked Questions

What is the IUPAC name of 2-methylbutane-1,4-diol;octadec-9-enoic acid?
The IUPAC name of 2-methylbutane-1,4-diol;octadec-9-enoic acid (CID 173421300) is 2-methylbutane-1,4-diol;octadec-9-enoic acid.
What is the SMILES notation for 2-methylbutane-1,4-diol;octadec-9-enoic acid?
The canonical SMILES for 2-methylbutane-1,4-diol;octadec-9-enoic acid is CC(CO)CCO.CCCCCCCCC=CCCCCCCCC(=O)O.
What is the InChIKey of 2-methylbutane-1,4-diol;octadec-9-enoic acid?
The InChIKey is FHBXJIJMDRZJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2.C5H12O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-5(4-7)2-3-6/h9-10H,2-8,11-17H2,1H3,(H,19,20);5-7H,2-4H2,1H3.
What are the key properties of 2-methylbutane-1,4-diol;octadec-9-enoic acid?
2-methylbutane-1,4-diol;octadec-9-enoic acid has a molecular weight of 386.62 g/mol, XLogP of 6.11, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutane-1,4-diol;octadec-9-enoic acid is sourced from PubChem (CID 173421300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).