2-hydroxy-2-propylnonadec-4-enoic acid

C22H42O3 — CID 150727907

IUPAC2-hydroxy-2-propylnonadec-4-enoic acid
SMILESCCCCCCCCCCCCCCC=CCC(O)(CCC)C(=O)O
InChIInChI=1S/C22H42O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-22(25,19-4-2)21(23)24/h17-18,25H,3-16,19-20H2,1-2H3,(H,23,24)
InChIKeyJRFMMFJSIICFPV-UHFFFAOYSA-N
MW354.58 g/mol
LogP6.64
Rot. Bonds18

About 2-hydroxy-2-propylnonadec-4-enoic acid

2-hydroxy-2-propylnonadec-4-enoic acid (PubChem CID 150727907) has the molecular formula C22H42O3 and a molecular weight of 354.58 g/mol. Its IUPAC name is 2-hydroxy-2-propylnonadec-4-enoic acid.

Molecular Properties

Compound Name2-hydroxy-2-propylnonadec-4-enoic acid
PubChem CID150727907
Molecular FormulaC22H42O3
Molecular Weight354.58 g/mol
Exact Mass354.31
IUPAC Name2-hydroxy-2-propylnonadec-4-enoic acid
SMILESCCCCCCCCCCCCCCC=CCC(O)(CCC)C(=O)O
InChIInChI=1S/C22H42O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-22(25,19-4-2)21(23)24/h17-18,25H,3-16,19-20H2,1-2H3,(H,23,24)
InChIKeyJRFMMFJSIICFPV-UHFFFAOYSA-N
XLogP6.64
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-propylnonadec-4-enoic acid?
The IUPAC name of 2-hydroxy-2-propylnonadec-4-enoic acid (CID 150727907) is 2-hydroxy-2-propylnonadec-4-enoic acid.
What is the SMILES notation for 2-hydroxy-2-propylnonadec-4-enoic acid?
The canonical SMILES for 2-hydroxy-2-propylnonadec-4-enoic acid is CCCCCCCCCCCCCCC=CCC(O)(CCC)C(=O)O.
What is the InChIKey of 2-hydroxy-2-propylnonadec-4-enoic acid?
The InChIKey is JRFMMFJSIICFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-22(25,19-4-2)21(23)24/h17-18,25H,3-16,19-20H2,1-2H3,(H,23,24).
What are the key properties of 2-hydroxy-2-propylnonadec-4-enoic acid?
2-hydroxy-2-propylnonadec-4-enoic acid has a molecular weight of 354.58 g/mol, XLogP of 6.64, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-propylnonadec-4-enoic acid is sourced from PubChem (CID 150727907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).