(Z)-1-(3,4-dimethyloxolan-2-yl)icos-11-en-3-one

C26H48O2 — CID 59419979

IUPAC(Z)-1-(3,4-dimethyloxolan-2-yl)icos-11-en-3-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)CCC1OCC(C)C1C
InChIInChI=1S/C26H48O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(27)20-21-26-24(3)23(2)22-28-26/h11-12,23-24,26H,4-10,13-22H2,1-3H3/b12-11-
InChIKeyZJYREKTWMSHOGF-QXMHVHEDSA-N
MW392.67 g/mol
LogP8.04
Rot. Bonds18

About (Z)-1-(3,4-dimethyloxolan-2-yl)icos-11-en-3-one

(Z)-1-(3,4-dimethyloxolan-2-yl)icos-11-en-3-one (PubChem CID 59419979) has the molecular formula C26H48O2 and a molecular weight of 392.67 g/mol. Its IUPAC name is (Z)-1-(3,4-dimethyloxolan-2-yl)icos-11-en-3-one.

Molecular Properties

Compound Name(Z)-1-(3,4-dimethyloxolan-2-yl)icos-11-en-3-one
PubChem CID59419979
Molecular FormulaC26H48O2
Molecular Weight392.67 g/mol
Exact Mass392.37
IUPAC Name(Z)-1-(3,4-dimethyloxolan-2-yl)icos-11-en-3-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)CCC1OCC(C)C1C
InChIInChI=1S/C26H48O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(27)20-21-26-24(3)23(2)22-28-26/h11-12,23-24,26H,4-10,13-22H2,1-3H3/b12-11-
InChIKeyZJYREKTWMSHOGF-QXMHVHEDSA-N
XLogP8.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.67
LogP ≤ 58.04
H-Bond Donors ≤ 50
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 (Z)-1-(3,4-dimethyloxolan-2-yl)icos-11-en-3-one?
The IUPAC name of (Z)-1-(3,4-dimethyloxolan-2-yl)icos-11-en-3-one (CID 59419979) is (Z)-1-(3,4-dimethyloxolan-2-yl)icos-11-en-3-one.
What is the SMILES notation for (Z)-1-(3,4-dimethyloxolan-2-yl)icos-11-en-3-one?
The canonical SMILES for (Z)-1-(3,4-dimethyloxolan-2-yl)icos-11-en-3-one is CCCCCCCC/C=C\CCCCCCCC(=O)CCC1OCC(C)C1C.
What is the InChIKey of (Z)-1-(3,4-dimethyloxolan-2-yl)icos-11-en-3-one?
The InChIKey is ZJYREKTWMSHOGF-QXMHVHEDSA-N. The full InChI is InChI=1S/C26H48O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(27)20-21-26-24(3)23(2)22-28-26/h11-12,23-24,26H,4-10,13-22H2,1-3H3/b12-11-.
What are the key properties of (Z)-1-(3,4-dimethyloxolan-2-yl)icos-11-en-3-one?
(Z)-1-(3,4-dimethyloxolan-2-yl)icos-11-en-3-one has a molecular weight of 392.67 g/mol, XLogP of 8.04, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(3,4-dimethyloxolan-2-yl)icos-11-en-3-one is sourced from PubChem (CID 59419979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).