2-acetyloxyhexadec-2-enoic acid

C18H32O4 — CID 54256363

IUPAC2-acetyloxyhexadec-2-enoic acid
SMILESCCCCCCCCCCCCCC=C(OC(C)=O)C(=O)O
InChIInChI=1S/C18H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(18(20)21)22-16(2)19/h15H,3-14H2,1-2H3,(H,20,21)
InChIKeyRAJAIRIQOSOQPN-UHFFFAOYSA-N
MW312.45 g/mol
LogP5.22
Rot. Bonds14

About 2-acetyloxyhexadec-2-enoic acid

2-acetyloxyhexadec-2-enoic acid (PubChem CID 54256363) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 2-acetyloxyhexadec-2-enoic acid.

Molecular Properties

Compound Name2-acetyloxyhexadec-2-enoic acid
PubChem CID54256363
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name2-acetyloxyhexadec-2-enoic acid
SMILESCCCCCCCCCCCCCC=C(OC(C)=O)C(=O)O
InChIInChI=1S/C18H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(18(20)21)22-16(2)19/h15H,3-14H2,1-2H3,(H,20,21)
InChIKeyRAJAIRIQOSOQPN-UHFFFAOYSA-N
XLogP5.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyhexadec-2-enoic acid?
The IUPAC name of 2-acetyloxyhexadec-2-enoic acid (CID 54256363) is 2-acetyloxyhexadec-2-enoic acid.
What is the SMILES notation for 2-acetyloxyhexadec-2-enoic acid?
The canonical SMILES for 2-acetyloxyhexadec-2-enoic acid is CCCCCCCCCCCCCC=C(OC(C)=O)C(=O)O.
What is the InChIKey of 2-acetyloxyhexadec-2-enoic acid?
The InChIKey is RAJAIRIQOSOQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(18(20)21)22-16(2)19/h15H,3-14H2,1-2H3,(H,20,21).
What are the key properties of 2-acetyloxyhexadec-2-enoic acid?
2-acetyloxyhexadec-2-enoic acid has a molecular weight of 312.45 g/mol, XLogP of 5.22, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyhexadec-2-enoic acid is sourced from PubChem (CID 54256363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).