1-dimethoxyphosphoryl-7-(furan-2-yl)heptan-2-one

C13H21O5P — CID 21329784

IUPAC1-dimethoxyphosphoryl-7-(furan-2-yl)heptan-2-one
SMILESCOP(=O)(CC(=O)CCCCCc1ccco1)OC
InChIInChI=1S/C13H21O5P/c1-16-19(15,17-2)11-12(14)7-4-3-5-8-13-9-6-10-18-13/h6,9-10H,3-5,7-8,11H2,1-2H3
InChIKeyPJPCVDCTSGVWNV-UHFFFAOYSA-N
MW288.28 g/mol
LogP3.44
Rot. Bonds10

About 1-dimethoxyphosphoryl-7-(furan-2-yl)heptan-2-one

1-dimethoxyphosphoryl-7-(furan-2-yl)heptan-2-one (PubChem CID 21329784) has the molecular formula C13H21O5P and a molecular weight of 288.28 g/mol. Its IUPAC name is 1-dimethoxyphosphoryl-7-(furan-2-yl)heptan-2-one.

Molecular Properties

Compound Name1-dimethoxyphosphoryl-7-(furan-2-yl)heptan-2-one
PubChem CID21329784
Molecular FormulaC13H21O5P
Molecular Weight288.28 g/mol
Exact Mass288.11
IUPAC Name1-dimethoxyphosphoryl-7-(furan-2-yl)heptan-2-one
SMILESCOP(=O)(CC(=O)CCCCCc1ccco1)OC
InChIInChI=1S/C13H21O5P/c1-16-19(15,17-2)11-12(14)7-4-3-5-8-13-9-6-10-18-13/h6,9-10H,3-5,7-8,11H2,1-2H3
InChIKeyPJPCVDCTSGVWNV-UHFFFAOYSA-N
XLogP3.44
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-(3-methoxypropyl)furan
CID 144595726
7-(furan-2-yl)-2-phenylheptanethioic S-acid
CID 88622330
11-(furan-2-yl)undecan-1-ol
CID 139763920
2-(2-methoxyethyl)furan
CID 19010334
methyl N-[3-(furan-2-yl)propoxy]carbamate
CID 110315779
6-(furan-2-yl)hexoxy-trimethylsilane;1-(furan-2-yl)-6-hydroxyhexan-1-one
CID 160505287
1-(furan-2-yl)hexan-2-one
CID 3115857
6-(furan-2-yl)hexane-2,4-dione
CID 155288881
3-(furan-2-yl)propane-1-thiol
CID 12549643
2-(3-chloropropyl)furan
CID 12549641
1-(furan-2-yl)-5-methylhexan-3-one
CID 15073810
6-(furan-2-yl)hexyl formate
CID 87852506

Frequently Asked Questions

What is the IUPAC name of 1-dimethoxyphosphoryl-7-(furan-2-yl)heptan-2-one?
The IUPAC name of 1-dimethoxyphosphoryl-7-(furan-2-yl)heptan-2-one (CID 21329784) is 1-dimethoxyphosphoryl-7-(furan-2-yl)heptan-2-one.
What is the SMILES notation for 1-dimethoxyphosphoryl-7-(furan-2-yl)heptan-2-one?
The canonical SMILES for 1-dimethoxyphosphoryl-7-(furan-2-yl)heptan-2-one is COP(=O)(CC(=O)CCCCCc1ccco1)OC.
What is the InChIKey of 1-dimethoxyphosphoryl-7-(furan-2-yl)heptan-2-one?
The InChIKey is PJPCVDCTSGVWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21O5P/c1-16-19(15,17-2)11-12(14)7-4-3-5-8-13-9-6-10-18-13/h6,9-10H,3-5,7-8,11H2,1-2H3.
What are the key properties of 1-dimethoxyphosphoryl-7-(furan-2-yl)heptan-2-one?
1-dimethoxyphosphoryl-7-(furan-2-yl)heptan-2-one has a molecular weight of 288.28 g/mol, XLogP of 3.44, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethoxyphosphoryl-7-(furan-2-yl)heptan-2-one is sourced from PubChem (CID 21329784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).