3-(2-oxopropyl)-5-[5-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]pentyl]oxolan-2-one

C35H64O7 — CID 10438502

IUPAC3-(2-oxopropyl)-5-[5-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]pentyl]oxolan-2-one
SMILESCCCCCCCCCCCCCCC(O)C(O)CCC(O)C1CCC(CCCCCC2CC(CC(C)=O)C(=O)O2)O1
InChIInChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-31(37)32(38)22-23-33(39)34-24-21-29(41-34)18-15-14-16-19-30-26-28(25-27(2)36)35(40)42-30/h28-34,37-39H,3-26H2,1-2H3
InChIKeyQVMZZZFJAWBQSP-UHFFFAOYSA-N
MW596.89 g/mol
LogP7.35
Rot. Bonds26

About 3-(2-oxopropyl)-5-[5-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]pentyl]oxolan-2-one

3-(2-oxopropyl)-5-[5-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]pentyl]oxolan-2-one (PubChem CID 10438502) has the molecular formula C35H64O7 and a molecular weight of 596.89 g/mol. Its IUPAC name is 3-(2-oxopropyl)-5-[5-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]pentyl]oxolan-2-one.

Molecular Properties

Compound Name3-(2-oxopropyl)-5-[5-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]pentyl]oxolan-2-one
PubChem CID10438502
Molecular FormulaC35H64O7
Molecular Weight596.89 g/mol
Exact Mass596.47
IUPAC Name3-(2-oxopropyl)-5-[5-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]pentyl]oxolan-2-one
SMILESCCCCCCCCCCCCCCC(O)C(O)CCC(O)C1CCC(CCCCCC2CC(CC(C)=O)C(=O)O2)O1
InChIInChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-31(37)32(38)22-23-33(39)34-24-21-29(41-34)18-15-14-16-19-30-26-28(25-27(2)36)35(40)42-30/h28-34,37-39H,3-26H2,1-2H3
InChIKeyQVMZZZFJAWBQSP-UHFFFAOYSA-N
XLogP7.35
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.89
LogP ≤ 57.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 3-(2-oxopropyl)-5-[5-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]pentyl]oxolan-2-one?
The IUPAC name of 3-(2-oxopropyl)-5-[5-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]pentyl]oxolan-2-one (CID 10438502) is 3-(2-oxopropyl)-5-[5-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]pentyl]oxolan-2-one.
What is the SMILES notation for 3-(2-oxopropyl)-5-[5-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]pentyl]oxolan-2-one?
The canonical SMILES for 3-(2-oxopropyl)-5-[5-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]pentyl]oxolan-2-one is CCCCCCCCCCCCCCC(O)C(O)CCC(O)C1CCC(CCCCCC2CC(CC(C)=O)C(=O)O2)O1.
What is the InChIKey of 3-(2-oxopropyl)-5-[5-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]pentyl]oxolan-2-one?
The InChIKey is QVMZZZFJAWBQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-31(37)32(38)22-23-33(39)34-24-21-29(41-34)18-15-14-16-19-30-26-28(25-27(2)36)35(40)42-30/h28-34,37-39H,3-26H2,1-2H3.
What are the key properties of 3-(2-oxopropyl)-5-[5-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]pentyl]oxolan-2-one?
3-(2-oxopropyl)-5-[5-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]pentyl]oxolan-2-one has a molecular weight of 596.89 g/mol, XLogP of 7.35, 26 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxopropyl)-5-[5-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]pentyl]oxolan-2-one is sourced from PubChem (CID 10438502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).