2-[(Z)-1-acetyloxyhex-2-enyl]-11-(oxan-2-yloxy)undecanoic acid

C24H42O6 — CID 135047862

IUPAC2-[(Z)-1-acetyloxyhex-2-enyl]-11-(oxan-2-yloxy)undecanoic acid
SMILESCCC/C=C\C(OC(C)=O)C(CCCCCCCCCOC1CCCCO1)C(=O)O
InChIInChI=1S/C24H42O6/c1-3-4-10-16-22(30-20(2)25)21(24(26)27)15-11-8-6-5-7-9-13-18-28-23-17-12-14-19-29-23/h10,16,21-23H,3-9,11-15,17-19H2,1-2H3,(H,26,27)/b16-10-
InChIKeyRVOKATCOSREYPF-YBEGLDIGSA-N
MW426.59 g/mol
LogP5.64
Rot. Bonds17

About 2-[(Z)-1-acetyloxyhex-2-enyl]-11-(oxan-2-yloxy)undecanoic acid

2-[(Z)-1-acetyloxyhex-2-enyl]-11-(oxan-2-yloxy)undecanoic acid (PubChem CID 135047862) has the molecular formula C24H42O6 and a molecular weight of 426.59 g/mol. Its IUPAC name is 2-[(Z)-1-acetyloxyhex-2-enyl]-11-(oxan-2-yloxy)undecanoic acid.

Molecular Properties

Compound Name2-[(Z)-1-acetyloxyhex-2-enyl]-11-(oxan-2-yloxy)undecanoic acid
PubChem CID135047862
Molecular FormulaC24H42O6
Molecular Weight426.59 g/mol
Exact Mass426.30
IUPAC Name2-[(Z)-1-acetyloxyhex-2-enyl]-11-(oxan-2-yloxy)undecanoic acid
SMILESCCC/C=C\C(OC(C)=O)C(CCCCCCCCCOC1CCCCO1)C(=O)O
InChIInChI=1S/C24H42O6/c1-3-4-10-16-22(30-20(2)25)21(24(26)27)15-11-8-6-5-7-9-13-18-28-23-17-12-14-19-29-23/h10,16,21-23H,3-9,11-15,17-19H2,1-2H3,(H,26,27)/b16-10-
InChIKeyRVOKATCOSREYPF-YBEGLDIGSA-N
XLogP5.64
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.59
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(Z)-1-acetyloxyhex-2-enyl]-11-(oxan-2-yloxy)undecanoic acid?
The IUPAC name of 2-[(Z)-1-acetyloxyhex-2-enyl]-11-(oxan-2-yloxy)undecanoic acid (CID 135047862) is 2-[(Z)-1-acetyloxyhex-2-enyl]-11-(oxan-2-yloxy)undecanoic acid.
What is the SMILES notation for 2-[(Z)-1-acetyloxyhex-2-enyl]-11-(oxan-2-yloxy)undecanoic acid?
The canonical SMILES for 2-[(Z)-1-acetyloxyhex-2-enyl]-11-(oxan-2-yloxy)undecanoic acid is CCC/C=C\C(OC(C)=O)C(CCCCCCCCCOC1CCCCO1)C(=O)O.
What is the InChIKey of 2-[(Z)-1-acetyloxyhex-2-enyl]-11-(oxan-2-yloxy)undecanoic acid?
The InChIKey is RVOKATCOSREYPF-YBEGLDIGSA-N. The full InChI is InChI=1S/C24H42O6/c1-3-4-10-16-22(30-20(2)25)21(24(26)27)15-11-8-6-5-7-9-13-18-28-23-17-12-14-19-29-23/h10,16,21-23H,3-9,11-15,17-19H2,1-2H3,(H,26,27)/b16-10-.
What are the key properties of 2-[(Z)-1-acetyloxyhex-2-enyl]-11-(oxan-2-yloxy)undecanoic acid?
2-[(Z)-1-acetyloxyhex-2-enyl]-11-(oxan-2-yloxy)undecanoic acid has a molecular weight of 426.59 g/mol, XLogP of 5.64, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-acetyloxyhex-2-enyl]-11-(oxan-2-yloxy)undecanoic acid is sourced from PubChem (CID 135047862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).