5-[11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one

C35H64O6 — CID 14680592

IUPAC5-[11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
SMILESCCCCCCCCCCCCC(O)C1CCC(C(O)CCCCCCCCCCC2CC(CC(C)=O)C(=O)O2)O1
InChIInChI=1S/C35H64O6/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/h29-34,37-38H,3-27H2,1-2H3
InChIKeyDPGGJXIYFHNDLV-UHFFFAOYSA-N
MW580.89 g/mol
LogP8.38
Rot. Bonds26

About 5-[11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one

5-[11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one (PubChem CID 14680592) has the molecular formula C35H64O6 and a molecular weight of 580.89 g/mol. Its IUPAC name is 5-[11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one.

Molecular Properties

Compound Name5-[11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
PubChem CID14680592
Molecular FormulaC35H64O6
Molecular Weight580.89 g/mol
Exact Mass580.47
IUPAC Name5-[11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
SMILESCCCCCCCCCCCCC(O)C1CCC(C(O)CCCCCCCCCCC2CC(CC(C)=O)C(=O)O2)O1
InChIInChI=1S/C35H64O6/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/h29-34,37-38H,3-27H2,1-2H3
InChIKeyDPGGJXIYFHNDLV-UHFFFAOYSA-N
XLogP8.38
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.89
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one?
The IUPAC name of 5-[11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one (CID 14680592) is 5-[11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one.
What is the SMILES notation for 5-[11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one?
The canonical SMILES for 5-[11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one is CCCCCCCCCCCCC(O)C1CCC(C(O)CCCCCCCCCCC2CC(CC(C)=O)C(=O)O2)O1.
What is the InChIKey of 5-[11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one?
The InChIKey is DPGGJXIYFHNDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H64O6/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/h29-34,37-38H,3-27H2,1-2H3.
What are the key properties of 5-[11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one?
5-[11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one has a molecular weight of 580.89 g/mol, XLogP of 8.38, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one is sourced from PubChem (CID 14680592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).