ethane;(3-heptadecoxy-2-hydroxypropyl) dihydrogen phosphate

C22H49O6P — CID 159833302

IUPACethane;(3-heptadecoxy-2-hydroxypropyl) dihydrogen phosphate
SMILESCC.CCCCCCCCCCCCCCCCCOCC(O)COP(=O)(O)O
InChIInChI=1S/C20H43O6P.C2H6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-18-20(21)19-26-27(22,23)24;1-2/h20-21H,2-19H2,1H3,(H2,22,23,24);1-2H3
InChIKeyNNSPDVIYTDIDGW-UHFFFAOYSA-N
MW440.60 g/mol
LogP6.37
Rot. Bonds21

About ethane;(3-heptadecoxy-2-hydroxypropyl) dihydrogen phosphate

ethane;(3-heptadecoxy-2-hydroxypropyl) dihydrogen phosphate (PubChem CID 159833302) has the molecular formula C22H49O6P and a molecular weight of 440.60 g/mol. Its IUPAC name is ethane;(3-heptadecoxy-2-hydroxypropyl) dihydrogen phosphate.

Molecular Properties

Compound Nameethane;(3-heptadecoxy-2-hydroxypropyl) dihydrogen phosphate
PubChem CID159833302
Molecular FormulaC22H49O6P
Molecular Weight440.60 g/mol
Exact Mass440.33
IUPAC Nameethane;(3-heptadecoxy-2-hydroxypropyl) dihydrogen phosphate
SMILESCC.CCCCCCCCCCCCCCCCCOCC(O)COP(=O)(O)O
InChIInChI=1S/C20H43O6P.C2H6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-18-20(21)19-26-27(22,23)24;1-2/h20-21H,2-19H2,1H3,(H2,22,23,24);1-2H3
InChIKeyNNSPDVIYTDIDGW-UHFFFAOYSA-N
XLogP6.37
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.60
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

[(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-icosoxypropyl] hydrogen phosphate
CID 52927460
2,3-dihydroxypropyl (2-hydroxy-3-icosoxypropyl) hydrogen phosphate
CID 75960345
2-aminoethyl [(2R)-3-dodecoxy-2-hydroxypropyl] hydrogen phosphate
CID 163410356
2,3-didecoxypropyl dihydrogen phosphate
CID 87439612
(2-hydroxy-3-octadecoxypropoxy)-propan-2-ylphosphinate
CID 177097808
[(2R)-3-hexadecoxy-2-hydroxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 11398846
[(2R)-3-hexadecoxy-2-hydroxypropyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 52928630
(2R)-1-hexoxy-3-[2-(2-hexoxyethoxy)ethoxy]propan-2-ol
CID 40535127
N,N-diethylethanamine;2,3-dihexadecoxypropyl dihydrogen phosphate
CID 174751487
14-[hydroxy-(2-hydroxy-3-octadecoxypropoxy)phosphoryl]oxytetradecyl-trimethylazanium
CID 14376333
[2-hydroxy-3-(3-trimethoxysilylpropoxy)propyl] octadecyl hydrogen phosphate
CID 132837995
[(2R)-1-dodecoxy-3-octadecoxypropan-2-yl] dihydrogen phosphate
CID 21275871

Frequently Asked Questions

What is the IUPAC name of ethane;(3-heptadecoxy-2-hydroxypropyl) dihydrogen phosphate?
The IUPAC name of ethane;(3-heptadecoxy-2-hydroxypropyl) dihydrogen phosphate (CID 159833302) is ethane;(3-heptadecoxy-2-hydroxypropyl) dihydrogen phosphate.
What is the SMILES notation for ethane;(3-heptadecoxy-2-hydroxypropyl) dihydrogen phosphate?
The canonical SMILES for ethane;(3-heptadecoxy-2-hydroxypropyl) dihydrogen phosphate is CC.CCCCCCCCCCCCCCCCCOCC(O)COP(=O)(O)O.
What is the InChIKey of ethane;(3-heptadecoxy-2-hydroxypropyl) dihydrogen phosphate?
The InChIKey is NNSPDVIYTDIDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43O6P.C2H6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-18-20(21)19-26-27(22,23)24;1-2/h20-21H,2-19H2,1H3,(H2,22,23,24);1-2H3.
What are the key properties of ethane;(3-heptadecoxy-2-hydroxypropyl) dihydrogen phosphate?
ethane;(3-heptadecoxy-2-hydroxypropyl) dihydrogen phosphate has a molecular weight of 440.60 g/mol, XLogP of 6.37, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3-heptadecoxy-2-hydroxypropyl) dihydrogen phosphate is sourced from PubChem (CID 159833302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).