methyl 7-hydroxy-7-[2-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-5-oxocyclopentyl]heptanoate

C26H44O6 — CID 12838014

IUPACmethyl 7-hydroxy-7-[2-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-5-oxocyclopentyl]heptanoate
SMILESCCCCCC(/C=C/C1CCC(=O)C1C(O)CCCCCC(=O)OC)OC1CCCCO1
InChIInChI=1S/C26H44O6/c1-3-4-6-11-21(32-25-14-9-10-19-31-25)17-15-20-16-18-23(28)26(20)22(27)12-7-5-8-13-24(29)30-2/h15,17,20-22,25-27H,3-14,16,18-19H2,1-2H3/b17-15+
InChIKeyNXOCTZRVYIKLRC-BMRADRMJSA-N
MW452.63 g/mol
LogP5.11
Rot. Bonds15

About methyl 7-hydroxy-7-[2-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-5-oxocyclopentyl]heptanoate

methyl 7-hydroxy-7-[2-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-5-oxocyclopentyl]heptanoate (PubChem CID 12838014) has the molecular formula C26H44O6 and a molecular weight of 452.63 g/mol. Its IUPAC name is methyl 7-hydroxy-7-[2-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-hydroxy-7-[2-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-5-oxocyclopentyl]heptanoate
PubChem CID12838014
Molecular FormulaC26H44O6
Molecular Weight452.63 g/mol
Exact Mass452.31
IUPAC Namemethyl 7-hydroxy-7-[2-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-5-oxocyclopentyl]heptanoate
SMILESCCCCCC(/C=C/C1CCC(=O)C1C(O)CCCCCC(=O)OC)OC1CCCCO1
InChIInChI=1S/C26H44O6/c1-3-4-6-11-21(32-25-14-9-10-19-31-25)17-15-20-16-18-23(28)26(20)22(27)12-7-5-8-13-24(29)30-2/h15,17,20-22,25-27H,3-14,16,18-19H2,1-2H3/b17-15+
InChIKeyNXOCTZRVYIKLRC-BMRADRMJSA-N
XLogP5.11
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.63
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 7-hydroxy-7-[2-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-5-oxocyclopentyl]heptanoate?
The IUPAC name of methyl 7-hydroxy-7-[2-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-5-oxocyclopentyl]heptanoate (CID 12838014) is methyl 7-hydroxy-7-[2-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-hydroxy-7-[2-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-5-oxocyclopentyl]heptanoate?
The canonical SMILES for methyl 7-hydroxy-7-[2-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-5-oxocyclopentyl]heptanoate is CCCCCC(/C=C/C1CCC(=O)C1C(O)CCCCCC(=O)OC)OC1CCCCO1.
What is the InChIKey of methyl 7-hydroxy-7-[2-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-5-oxocyclopentyl]heptanoate?
The InChIKey is NXOCTZRVYIKLRC-BMRADRMJSA-N. The full InChI is InChI=1S/C26H44O6/c1-3-4-6-11-21(32-25-14-9-10-19-31-25)17-15-20-16-18-23(28)26(20)22(27)12-7-5-8-13-24(29)30-2/h15,17,20-22,25-27H,3-14,16,18-19H2,1-2H3/b17-15+.
What are the key properties of methyl 7-hydroxy-7-[2-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-5-oxocyclopentyl]heptanoate?
methyl 7-hydroxy-7-[2-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-5-oxocyclopentyl]heptanoate has a molecular weight of 452.63 g/mol, XLogP of 5.11, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-hydroxy-7-[2-[(E)-3-(oxan-2-yloxy)oct-1-enyl]-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 12838014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).