ethenone;ethyl 2-hydroxyethyl hydrogen phosphate;bis(heptane)

C20H45O6P — CID 91224347

IUPACethenone;ethyl 2-hydroxyethyl hydrogen phosphate;bis(heptane)
SMILESC=C=O.CCCCCCC.CCCCCCC.CCOP(=O)(O)OCCO
InChIInChI=1S/2C7H16.C4H11O5P.C2H2O/c2*1-3-5-7-6-4-2;1-2-8-10(6,7)9-4-3-5;1-2-3/h2*3-7H2,1-2H3;5H,2-4H2,1H3,(H,6,7);1H2
InChIKeyRZXOMTOUBWPVQC-UHFFFAOYSA-N
MW412.55 g/mol
LogP6.09
Rot. Bonds13

About ethenone;ethyl 2-hydroxyethyl hydrogen phosphate;bis(heptane)

ethenone;ethyl 2-hydroxyethyl hydrogen phosphate;bis(heptane) (PubChem CID 91224347) has the molecular formula C20H45O6P and a molecular weight of 412.55 g/mol. Its IUPAC name is ethenone;ethyl 2-hydroxyethyl hydrogen phosphate;bis(heptane).

Molecular Properties

Compound Nameethenone;ethyl 2-hydroxyethyl hydrogen phosphate;bis(heptane)
PubChem CID91224347
Molecular FormulaC20H45O6P
Molecular Weight412.55 g/mol
Exact Mass412.30
IUPAC Nameethenone;ethyl 2-hydroxyethyl hydrogen phosphate;bis(heptane)
SMILESC=C=O.CCCCCCC.CCCCCCC.CCOP(=O)(O)OCCO
InChIInChI=1S/2C7H16.C4H11O5P.C2H2O/c2*1-3-5-7-6-4-2;1-2-8-10(6,7)9-4-3-5;1-2-3/h2*3-7H2,1-2H3;5H,2-4H2,1H3,(H,6,7);1H2
InChIKeyRZXOMTOUBWPVQC-UHFFFAOYSA-N
XLogP6.09
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.55
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

azane;hexadecyl 2-hydroxyethyl hydrogen phosphate
CID 173341052
azane;ethyl hexadecyl hydrogen phosphate
CID 174382003
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
decyl propyl hydrogen phosphate
CID 87587050
didodecyl hydrogen phosphate;nickel
CID 87136164
dioctyl hydrogen phosphate;zinc
CID 20743274
butyl heptyl hydrogen phosphate
CID 86151412
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312
2-[bis(2-hydroxyethoxy)amino]oxyethanol;dinonyl hydrogen phosphate
CID 173390920
disodium;didodecyl hydrogen phosphate;hydride
CID 173063019

Frequently Asked Questions

What is the IUPAC name of ethenone;ethyl 2-hydroxyethyl hydrogen phosphate;bis(heptane)?
The IUPAC name of ethenone;ethyl 2-hydroxyethyl hydrogen phosphate;bis(heptane) (CID 91224347) is ethenone;ethyl 2-hydroxyethyl hydrogen phosphate;bis(heptane).
What is the SMILES notation for ethenone;ethyl 2-hydroxyethyl hydrogen phosphate;bis(heptane)?
The canonical SMILES for ethenone;ethyl 2-hydroxyethyl hydrogen phosphate;bis(heptane) is C=C=O.CCCCCCC.CCCCCCC.CCOP(=O)(O)OCCO.
What is the InChIKey of ethenone;ethyl 2-hydroxyethyl hydrogen phosphate;bis(heptane)?
The InChIKey is RZXOMTOUBWPVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H16.C4H11O5P.C2H2O/c2*1-3-5-7-6-4-2;1-2-8-10(6,7)9-4-3-5;1-2-3/h2*3-7H2,1-2H3;5H,2-4H2,1H3,(H,6,7);1H2.
What are the key properties of ethenone;ethyl 2-hydroxyethyl hydrogen phosphate;bis(heptane)?
ethenone;ethyl 2-hydroxyethyl hydrogen phosphate;bis(heptane) has a molecular weight of 412.55 g/mol, XLogP of 6.09, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethenone;ethyl 2-hydroxyethyl hydrogen phosphate;bis(heptane) is sourced from PubChem (CID 91224347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).