3-butyl-4-diethoxyphosphoryl-1,4,6,6a-tetrahydrocyclopenta[c]furan-5-one

C15H25O5P — CID 102485306

IUPAC3-butyl-4-diethoxyphosphoryl-1,4,6,6a-tetrahydrocyclopenta[c]furan-5-one
SMILESCCCCC1=C2C(CO1)CC(=O)C2P(=O)(OCC)OCC
InChIInChI=1S/C15H25O5P/c1-4-7-8-13-14-11(10-18-13)9-12(16)15(14)21(17,19-5-2)20-6-3/h11,15H,4-10H2,1-3H3
InChIKeyYHRNFOBSKLKBEV-UHFFFAOYSA-N
MW316.33 g/mol
LogP3.68
Rot. Bonds8

About 3-butyl-4-diethoxyphosphoryl-1,4,6,6a-tetrahydrocyclopenta[c]furan-5-one

3-butyl-4-diethoxyphosphoryl-1,4,6,6a-tetrahydrocyclopenta[c]furan-5-one (PubChem CID 102485306) has the molecular formula C15H25O5P and a molecular weight of 316.33 g/mol. Its IUPAC name is 3-butyl-4-diethoxyphosphoryl-1,4,6,6a-tetrahydrocyclopenta[c]furan-5-one.

Molecular Properties

Compound Name3-butyl-4-diethoxyphosphoryl-1,4,6,6a-tetrahydrocyclopenta[c]furan-5-one
PubChem CID102485306
Molecular FormulaC15H25O5P
Molecular Weight316.33 g/mol
Exact Mass316.14
IUPAC Name3-butyl-4-diethoxyphosphoryl-1,4,6,6a-tetrahydrocyclopenta[c]furan-5-one
SMILESCCCCC1=C2C(CO1)CC(=O)C2P(=O)(OCC)OCC
InChIInChI=1S/C15H25O5P/c1-4-7-8-13-14-11(10-18-13)9-12(16)15(14)21(17,19-5-2)20-6-3/h11,15H,4-10H2,1-3H3
InChIKeyYHRNFOBSKLKBEV-UHFFFAOYSA-N
XLogP3.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-diethoxyphosphoryl-1,4,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The IUPAC name of 3-butyl-4-diethoxyphosphoryl-1,4,6,6a-tetrahydrocyclopenta[c]furan-5-one (CID 102485306) is 3-butyl-4-diethoxyphosphoryl-1,4,6,6a-tetrahydrocyclopenta[c]furan-5-one.
What is the SMILES notation for 3-butyl-4-diethoxyphosphoryl-1,4,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The canonical SMILES for 3-butyl-4-diethoxyphosphoryl-1,4,6,6a-tetrahydrocyclopenta[c]furan-5-one is CCCCC1=C2C(CO1)CC(=O)C2P(=O)(OCC)OCC.
What is the InChIKey of 3-butyl-4-diethoxyphosphoryl-1,4,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The InChIKey is YHRNFOBSKLKBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25O5P/c1-4-7-8-13-14-11(10-18-13)9-12(16)15(14)21(17,19-5-2)20-6-3/h11,15H,4-10H2,1-3H3.
What are the key properties of 3-butyl-4-diethoxyphosphoryl-1,4,6,6a-tetrahydrocyclopenta[c]furan-5-one?
3-butyl-4-diethoxyphosphoryl-1,4,6,6a-tetrahydrocyclopenta[c]furan-5-one has a molecular weight of 316.33 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-diethoxyphosphoryl-1,4,6,6a-tetrahydrocyclopenta[c]furan-5-one is sourced from PubChem (CID 102485306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).