1-dimethoxyphosphoryl-3-(oxan-2-yloxy)heptan-2-one

C14H27O6P — CID 54345769

IUPAC1-dimethoxyphosphoryl-3-(oxan-2-yloxy)heptan-2-one
SMILESCCCCC(OC1CCCCO1)C(=O)CP(=O)(OC)OC
InChIInChI=1S/C14H27O6P/c1-4-5-8-13(20-14-9-6-7-10-19-14)12(15)11-21(16,17-2)18-3/h13-14H,4-11H2,1-3H3
InChIKeyUCFDGADHJIWTML-UHFFFAOYSA-N
MW322.34 g/mol
LogP3.14
Rot. Bonds10

About 1-dimethoxyphosphoryl-3-(oxan-2-yloxy)heptan-2-one

1-dimethoxyphosphoryl-3-(oxan-2-yloxy)heptan-2-one (PubChem CID 54345769) has the molecular formula C14H27O6P and a molecular weight of 322.34 g/mol. Its IUPAC name is 1-dimethoxyphosphoryl-3-(oxan-2-yloxy)heptan-2-one.

Molecular Properties

Compound Name1-dimethoxyphosphoryl-3-(oxan-2-yloxy)heptan-2-one
PubChem CID54345769
Molecular FormulaC14H27O6P
Molecular Weight322.34 g/mol
Exact Mass322.15
IUPAC Name1-dimethoxyphosphoryl-3-(oxan-2-yloxy)heptan-2-one
SMILESCCCCC(OC1CCCCO1)C(=O)CP(=O)(OC)OC
InChIInChI=1S/C14H27O6P/c1-4-5-8-13(20-14-9-6-7-10-19-14)12(15)11-21(16,17-2)18-3/h13-14H,4-11H2,1-3H3
InChIKeyUCFDGADHJIWTML-UHFFFAOYSA-N
XLogP3.14
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R)-oxan-2-yl]oxyhexanoic acid
CID 101196631
2-[3-[(2R)-oxan-2-yl]oxyheptanoyl]dodecanoic acid
CID 54308956
2-hept-1-yn-3-yloxyoxane
CID 558910
(2S)-2-[(1R)-1-(oxan-2-yloxy)octyl]dodecanoic acid
CID 101131263
2-hept-1-en-3-yloxyoxane
CID 20796050
2-[(3R)-octan-3-yl]oxyoxane
CID 145000966
2-[1-hydroxy-3-[(2R)-oxan-2-yl]oxyheptylidene]dodecanoic acid
CID 67855741
2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxynon-2-enoic acid
CID 67855834
2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadecanoic acid
CID 14852585
2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadecanoic acid
CID 18639601
ethyl (2S)-2-[(2S)-oxan-2-yl]oxy-4-phenylbutanoate
CID 139682584
(3S)-3-(oxan-2-yloxy)hexan-1-ol
CID 67829431

Frequently Asked Questions

What is the IUPAC name of 1-dimethoxyphosphoryl-3-(oxan-2-yloxy)heptan-2-one?
The IUPAC name of 1-dimethoxyphosphoryl-3-(oxan-2-yloxy)heptan-2-one (CID 54345769) is 1-dimethoxyphosphoryl-3-(oxan-2-yloxy)heptan-2-one.
What is the SMILES notation for 1-dimethoxyphosphoryl-3-(oxan-2-yloxy)heptan-2-one?
The canonical SMILES for 1-dimethoxyphosphoryl-3-(oxan-2-yloxy)heptan-2-one is CCCCC(OC1CCCCO1)C(=O)CP(=O)(OC)OC.
What is the InChIKey of 1-dimethoxyphosphoryl-3-(oxan-2-yloxy)heptan-2-one?
The InChIKey is UCFDGADHJIWTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27O6P/c1-4-5-8-13(20-14-9-6-7-10-19-14)12(15)11-21(16,17-2)18-3/h13-14H,4-11H2,1-3H3.
What are the key properties of 1-dimethoxyphosphoryl-3-(oxan-2-yloxy)heptan-2-one?
1-dimethoxyphosphoryl-3-(oxan-2-yloxy)heptan-2-one has a molecular weight of 322.34 g/mol, XLogP of 3.14, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethoxyphosphoryl-3-(oxan-2-yloxy)heptan-2-one is sourced from PubChem (CID 54345769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).