5-[(E)-11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undec-7-enyl]-3-(2-oxopropyl)oxolan-2-one

C35H62O6 — CID 102121363

IUPAC5-[(E)-11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undec-7-enyl]-3-(2-oxopropyl)oxolan-2-one
SMILESCCCCCCCCCCCCC(O)C1CCC(C(O)CC/C=C/CCCCCCC2CC(CC(C)=O)C(=O)O2)O1
InChIInChI=1S/C35H62O6/c1-3-4-5-6-7-8-9-13-16-19-22-31(37)33-24-25-34(41-33)32(38)23-20-17-14-11-10-12-15-18-21-30-27-29(26-28(2)36)35(39)40-30/h14,17,29-34,37-38H,3-13,15-16,18-27H2,1-2H3/b17-14+
InChIKeyYFCCZVVITZJHSQ-SAPNQHFASA-N
MW578.88 g/mol
LogP8.15
Rot. Bonds25

About 5-[(E)-11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undec-7-enyl]-3-(2-oxopropyl)oxolan-2-one

5-[(E)-11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undec-7-enyl]-3-(2-oxopropyl)oxolan-2-one (PubChem CID 102121363) has the molecular formula C35H62O6 and a molecular weight of 578.88 g/mol. Its IUPAC name is 5-[(E)-11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undec-7-enyl]-3-(2-oxopropyl)oxolan-2-one.

Molecular Properties

Compound Name5-[(E)-11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undec-7-enyl]-3-(2-oxopropyl)oxolan-2-one
PubChem CID102121363
Molecular FormulaC35H62O6
Molecular Weight578.88 g/mol
Exact Mass578.45
IUPAC Name5-[(E)-11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undec-7-enyl]-3-(2-oxopropyl)oxolan-2-one
SMILESCCCCCCCCCCCCC(O)C1CCC(C(O)CC/C=C/CCCCCCC2CC(CC(C)=O)C(=O)O2)O1
InChIInChI=1S/C35H62O6/c1-3-4-5-6-7-8-9-13-16-19-22-31(37)33-24-25-34(41-33)32(38)23-20-17-14-11-10-12-15-18-21-30-27-29(26-28(2)36)35(39)40-30/h14,17,29-34,37-38H,3-13,15-16,18-27H2,1-2H3/b17-14+
InChIKeyYFCCZVVITZJHSQ-SAPNQHFASA-N
XLogP8.15
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.88
LogP ≤ 58.15
H-Bond Donors ≤ 52
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 5-[(E)-11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undec-7-enyl]-3-(2-oxopropyl)oxolan-2-one?
The IUPAC name of 5-[(E)-11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undec-7-enyl]-3-(2-oxopropyl)oxolan-2-one (CID 102121363) is 5-[(E)-11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undec-7-enyl]-3-(2-oxopropyl)oxolan-2-one.
What is the SMILES notation for 5-[(E)-11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undec-7-enyl]-3-(2-oxopropyl)oxolan-2-one?
The canonical SMILES for 5-[(E)-11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undec-7-enyl]-3-(2-oxopropyl)oxolan-2-one is CCCCCCCCCCCCC(O)C1CCC(C(O)CC/C=C/CCCCCCC2CC(CC(C)=O)C(=O)O2)O1.
What is the InChIKey of 5-[(E)-11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undec-7-enyl]-3-(2-oxopropyl)oxolan-2-one?
The InChIKey is YFCCZVVITZJHSQ-SAPNQHFASA-N. The full InChI is InChI=1S/C35H62O6/c1-3-4-5-6-7-8-9-13-16-19-22-31(37)33-24-25-34(41-33)32(38)23-20-17-14-11-10-12-15-18-21-30-27-29(26-28(2)36)35(39)40-30/h14,17,29-34,37-38H,3-13,15-16,18-27H2,1-2H3/b17-14+.
What are the key properties of 5-[(E)-11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undec-7-enyl]-3-(2-oxopropyl)oxolan-2-one?
5-[(E)-11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undec-7-enyl]-3-(2-oxopropyl)oxolan-2-one has a molecular weight of 578.88 g/mol, XLogP of 8.15, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undec-7-enyl]-3-(2-oxopropyl)oxolan-2-one is sourced from PubChem (CID 102121363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).