1-[3,3-diethoxypropyl(methyl)phosphoryl]oxypentane

C13H29O4P — CID 14693345

IUPAC1-[3,3-diethoxypropyl(methyl)phosphoryl]oxypentane
SMILESCCCCCOP(C)(=O)CCC(OCC)OCC
InChIInChI=1S/C13H29O4P/c1-5-8-9-11-17-18(4,14)12-10-13(15-6-2)16-7-3/h13H,5-12H2,1-4H3
InChIKeyMDSXENPHXILFFY-UHFFFAOYSA-N
MW280.34 g/mol
LogP3.89
Rot. Bonds12

About 1-[3,3-diethoxypropyl(methyl)phosphoryl]oxypentane

1-[3,3-diethoxypropyl(methyl)phosphoryl]oxypentane (PubChem CID 14693345) has the molecular formula C13H29O4P and a molecular weight of 280.34 g/mol. Its IUPAC name is 1-[3,3-diethoxypropyl(methyl)phosphoryl]oxypentane.

Molecular Properties

Compound Name1-[3,3-diethoxypropyl(methyl)phosphoryl]oxypentane
PubChem CID14693345
Molecular FormulaC13H29O4P
Molecular Weight280.34 g/mol
Exact Mass280.18
IUPAC Name1-[3,3-diethoxypropyl(methyl)phosphoryl]oxypentane
SMILESCCCCCOP(C)(=O)CCC(OCC)OCC
InChIInChI=1S/C13H29O4P/c1-5-8-9-11-17-18(4,14)12-10-13(15-6-2)16-7-3/h13H,5-12H2,1-4H3
InChIKeyMDSXENPHXILFFY-UHFFFAOYSA-N
XLogP3.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[3,3-diethoxypropyl(methyl)phosphoryl]oxybutane
CID 14693344
1-[decyl(methyl)phosphoryl]oxydecane
CID 174626419
1-[methyl(octadecyl)phosphoryl]oxyoctadecane
CID 174492460
1-[butoxy(methyl)phosphoryl]hexane
CID 54339401
4-[butoxy(methyl)phosphoryl]-2-hydroxybutanenitrile
CID 126709938
1-[methyl(octoxy)phosphoryl]oxyoctane
CID 15779
N,N-dibutyl-2-[methyl(nonoxy)phosphoryl]acetamide
CID 71413026
1-[butoxy(methyl)phosphoryl]oxydecane
CID 89088308
O-[methyl(octoxy)phosphoryl]hydroxylamine
CID 87877912
dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
[2-(5,5-diethoxypentoxy)-3-hexadecoxypropyl] propyl hydrogen phosphate
CID 58404338

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-diethoxypropyl(methyl)phosphoryl]oxypentane?
The IUPAC name of 1-[3,3-diethoxypropyl(methyl)phosphoryl]oxypentane (CID 14693345) is 1-[3,3-diethoxypropyl(methyl)phosphoryl]oxypentane.
What is the SMILES notation for 1-[3,3-diethoxypropyl(methyl)phosphoryl]oxypentane?
The canonical SMILES for 1-[3,3-diethoxypropyl(methyl)phosphoryl]oxypentane is CCCCCOP(C)(=O)CCC(OCC)OCC.
What is the InChIKey of 1-[3,3-diethoxypropyl(methyl)phosphoryl]oxypentane?
The InChIKey is MDSXENPHXILFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29O4P/c1-5-8-9-11-17-18(4,14)12-10-13(15-6-2)16-7-3/h13H,5-12H2,1-4H3.
What are the key properties of 1-[3,3-diethoxypropyl(methyl)phosphoryl]oxypentane?
1-[3,3-diethoxypropyl(methyl)phosphoryl]oxypentane has a molecular weight of 280.34 g/mol, XLogP of 3.89, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-diethoxypropyl(methyl)phosphoryl]oxypentane is sourced from PubChem (CID 14693345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).