2-(2-butoxyethyl)octadec-9-enoic acid

C24H46O3 — CID 54402240

IUPAC2-(2-butoxyethyl)octadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCCC(CCOCCCC)C(=O)O
InChIInChI=1S/C24H46O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-23(24(25)26)20-22-27-21-6-4-2/h12-13,23H,3-11,14-22H2,1-2H3,(H,25,26)
InChIKeyVOGBDGXLVTYNRN-UHFFFAOYSA-N
MW382.63 g/mol
LogP7.54
Rot. Bonds21

About 2-(2-butoxyethyl)octadec-9-enoic acid

2-(2-butoxyethyl)octadec-9-enoic acid (PubChem CID 54402240) has the molecular formula C24H46O3 and a molecular weight of 382.63 g/mol. Its IUPAC name is 2-(2-butoxyethyl)octadec-9-enoic acid.

Molecular Properties

Compound Name2-(2-butoxyethyl)octadec-9-enoic acid
PubChem CID54402240
Molecular FormulaC24H46O3
Molecular Weight382.63 g/mol
Exact Mass382.34
IUPAC Name2-(2-butoxyethyl)octadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCCC(CCOCCCC)C(=O)O
InChIInChI=1S/C24H46O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-23(24(25)26)20-22-27-21-6-4-2/h12-13,23H,3-11,14-22H2,1-2H3,(H,25,26)
InChIKeyVOGBDGXLVTYNRN-UHFFFAOYSA-N
XLogP7.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.63
LogP ≤ 57.54
H-Bond Donors ≤ 51
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-(2-butoxyethyl)octadec-9-enoic acid?
The IUPAC name of 2-(2-butoxyethyl)octadec-9-enoic acid (CID 54402240) is 2-(2-butoxyethyl)octadec-9-enoic acid.
What is the SMILES notation for 2-(2-butoxyethyl)octadec-9-enoic acid?
The canonical SMILES for 2-(2-butoxyethyl)octadec-9-enoic acid is CCCCCCCCC=CCCCCCCC(CCOCCCC)C(=O)O.
What is the InChIKey of 2-(2-butoxyethyl)octadec-9-enoic acid?
The InChIKey is VOGBDGXLVTYNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-23(24(25)26)20-22-27-21-6-4-2/h12-13,23H,3-11,14-22H2,1-2H3,(H,25,26).
What are the key properties of 2-(2-butoxyethyl)octadec-9-enoic acid?
2-(2-butoxyethyl)octadec-9-enoic acid has a molecular weight of 382.63 g/mol, XLogP of 7.54, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxyethyl)octadec-9-enoic acid is sourced from PubChem (CID 54402240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).