(5-diethoxyphosphorylcarbonyloxy-2,5-dimethylhex-3-yn-2-yl) diethoxyphosphorylformate

C18H32O10P2 — CID 122635962

IUPAC(5-diethoxyphosphorylcarbonyloxy-2,5-dimethylhex-3-yn-2-yl) diethoxyphosphorylformate
SMILESCCOP(=O)(OCC)C(=O)OC(C)(C)C#CC(C)(C)OC(=O)P(=O)(OCC)OCC
InChIInChI=1S/C18H32O10P2/c1-9-23-29(21,24-10-2)15(19)27-17(5,6)13-14-18(7,8)28-16(20)30(22,25-11-3)26-12-4/h9-12H2,1-8H3
InChIKeyCJDPVCVPJPCMFT-UHFFFAOYSA-N
MW470.39 g/mol
LogP5.35
Rot. Bonds12

About (5-diethoxyphosphorylcarbonyloxy-2,5-dimethylhex-3-yn-2-yl) diethoxyphosphorylformate

(5-diethoxyphosphorylcarbonyloxy-2,5-dimethylhex-3-yn-2-yl) diethoxyphosphorylformate (PubChem CID 122635962) has the molecular formula C18H32O10P2 and a molecular weight of 470.39 g/mol. Its IUPAC name is (5-diethoxyphosphorylcarbonyloxy-2,5-dimethylhex-3-yn-2-yl) diethoxyphosphorylformate.

Molecular Properties

Compound Name(5-diethoxyphosphorylcarbonyloxy-2,5-dimethylhex-3-yn-2-yl) diethoxyphosphorylformate
PubChem CID122635962
Molecular FormulaC18H32O10P2
Molecular Weight470.39 g/mol
Exact Mass470.15
IUPAC Name(5-diethoxyphosphorylcarbonyloxy-2,5-dimethylhex-3-yn-2-yl) diethoxyphosphorylformate
SMILESCCOP(=O)(OCC)C(=O)OC(C)(C)C#CC(C)(C)OC(=O)P(=O)(OCC)OCC
InChIInChI=1S/C18H32O10P2/c1-9-23-29(21,24-10-2)15(19)27-17(5,6)13-14-18(7,8)28-16(20)30(22,25-11-3)26-12-4/h9-12H2,1-8H3
InChIKeyCJDPVCVPJPCMFT-UHFFFAOYSA-N
XLogP5.35
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.39
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl [ethoxy(2-sulfooxyethoxy)phosphoryl]formate
CID 156690331
bis(diethoxyphosphoryl)methanimine
CID 87803281
(E)-4-diethoxyphosphorylpent-3-en-2-one
CID 12505979
diethoxyphosphoryl 2,2-dimethylpropanoate
CID 131858368
butyl [butoxy(ethoxy)phosphoryl]formate
CID 91568211
[(E)-but-2-enyl] diethoxyphosphorylformate
CID 122649345
(E)-1,2-bis(diethoxyphosphoryl)-1,2-difluoroethene
CID 14115301
2,3-bis(diethoxyphosphoryl)buta-1,3-diene
CID 23364349
diethoxyphosphorylcarbonyl(trihydroxy)phosphanium
CID 57080631
ethyl (2E,5E)-3-diethoxyphosphoryl-8,8-dimethyl-4,7-dioxonona-2,5-dienoate
CID 176515756
3-diethoxyphosphoryl-3-methylbutan-2-one
CID 14267358
1-diethoxyphosphoryl-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]formamide
CID 2368737

Frequently Asked Questions

What is the IUPAC name of (5-diethoxyphosphorylcarbonyloxy-2,5-dimethylhex-3-yn-2-yl) diethoxyphosphorylformate?
The IUPAC name of (5-diethoxyphosphorylcarbonyloxy-2,5-dimethylhex-3-yn-2-yl) diethoxyphosphorylformate (CID 122635962) is (5-diethoxyphosphorylcarbonyloxy-2,5-dimethylhex-3-yn-2-yl) diethoxyphosphorylformate.
What is the SMILES notation for (5-diethoxyphosphorylcarbonyloxy-2,5-dimethylhex-3-yn-2-yl) diethoxyphosphorylformate?
The canonical SMILES for (5-diethoxyphosphorylcarbonyloxy-2,5-dimethylhex-3-yn-2-yl) diethoxyphosphorylformate is CCOP(=O)(OCC)C(=O)OC(C)(C)C#CC(C)(C)OC(=O)P(=O)(OCC)OCC.
What is the InChIKey of (5-diethoxyphosphorylcarbonyloxy-2,5-dimethylhex-3-yn-2-yl) diethoxyphosphorylformate?
The InChIKey is CJDPVCVPJPCMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O10P2/c1-9-23-29(21,24-10-2)15(19)27-17(5,6)13-14-18(7,8)28-16(20)30(22,25-11-3)26-12-4/h9-12H2,1-8H3.
What are the key properties of (5-diethoxyphosphorylcarbonyloxy-2,5-dimethylhex-3-yn-2-yl) diethoxyphosphorylformate?
(5-diethoxyphosphorylcarbonyloxy-2,5-dimethylhex-3-yn-2-yl) diethoxyphosphorylformate has a molecular weight of 470.39 g/mol, XLogP of 5.35, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5-diethoxyphosphorylcarbonyloxy-2,5-dimethylhex-3-yn-2-yl) diethoxyphosphorylformate is sourced from PubChem (CID 122635962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).