2-(hydroxymethyl)pentane-1,5-diol;octadec-9-enoic acid

C24H48O5 — CID 173033204

IUPAC2-(hydroxymethyl)pentane-1,5-diol;octadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)O.OCCCC(CO)CO
InChIInChI=1S/C18H34O2.C6H14O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;7-3-1-2-6(4-8)5-9/h9-10H,2-8,11-17H2,1H3,(H,19,20);6-9H,1-5H2
InChIKeyTWQZAMSBQGVMIC-UHFFFAOYSA-N
MW416.64 g/mol
LogP5.47
Rot. Bonds20

About 2-(hydroxymethyl)pentane-1,5-diol;octadec-9-enoic acid

2-(hydroxymethyl)pentane-1,5-diol;octadec-9-enoic acid (PubChem CID 173033204) has the molecular formula C24H48O5 and a molecular weight of 416.64 g/mol. Its IUPAC name is 2-(hydroxymethyl)pentane-1,5-diol;octadec-9-enoic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)pentane-1,5-diol;octadec-9-enoic acid
PubChem CID173033204
Molecular FormulaC24H48O5
Molecular Weight416.64 g/mol
Exact Mass416.35
IUPAC Name2-(hydroxymethyl)pentane-1,5-diol;octadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)O.OCCCC(CO)CO
InChIInChI=1S/C18H34O2.C6H14O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;7-3-1-2-6(4-8)5-9/h9-10H,2-8,11-17H2,1H3,(H,19,20);6-9H,1-5H2
InChIKeyTWQZAMSBQGVMIC-UHFFFAOYSA-N
XLogP5.47
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.64
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

(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
bis(ethane-1,2-diol);(Z)-octadec-9-enoic acid
CID 87653500
2-methylbutane-1,4-diol;octadec-9-enoic acid
CID 173421300
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

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)pentane-1,5-diol;octadec-9-enoic acid?
The IUPAC name of 2-(hydroxymethyl)pentane-1,5-diol;octadec-9-enoic acid (CID 173033204) is 2-(hydroxymethyl)pentane-1,5-diol;octadec-9-enoic acid.
What is the SMILES notation for 2-(hydroxymethyl)pentane-1,5-diol;octadec-9-enoic acid?
The canonical SMILES for 2-(hydroxymethyl)pentane-1,5-diol;octadec-9-enoic acid is CCCCCCCCC=CCCCCCCCC(=O)O.OCCCC(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)pentane-1,5-diol;octadec-9-enoic acid?
The InChIKey is TWQZAMSBQGVMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2.C6H14O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;7-3-1-2-6(4-8)5-9/h9-10H,2-8,11-17H2,1H3,(H,19,20);6-9H,1-5H2.
What are the key properties of 2-(hydroxymethyl)pentane-1,5-diol;octadec-9-enoic acid?
2-(hydroxymethyl)pentane-1,5-diol;octadec-9-enoic acid has a molecular weight of 416.64 g/mol, XLogP of 5.47, 20 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)pentane-1,5-diol;octadec-9-enoic acid is sourced from PubChem (CID 173033204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).