[(2S)-1-(9-formyloxynonylamino)-3-phosphonooxypropan-2-yl] decanoate

C23H46NO8P — CID 59522195

IUPAC[(2S)-1-(9-formyloxynonylamino)-3-phosphonooxypropan-2-yl] decanoate
SMILESCCCCCCCCCC(=O)O[C@@H](CNCCCCCCCCCOC=O)COP(=O)(O)O
InChIInChI=1S/C23H46NO8P/c1-2-3-4-5-7-10-13-16-23(26)32-22(20-31-33(27,28)29)19-24-17-14-11-8-6-9-12-15-18-30-21-25/h21-22,24H,2-20H2,1H3,(H2,27,28,29)/t22-/m0/s1
InChIKeyRKLWOFRQADHPEF-QFIPXVFZSA-N
MW495.59 g/mol
LogP4.64
Rot. Bonds25

About [(2S)-1-(9-formyloxynonylamino)-3-phosphonooxypropan-2-yl] decanoate

[(2S)-1-(9-formyloxynonylamino)-3-phosphonooxypropan-2-yl] decanoate (PubChem CID 59522195) has the molecular formula C23H46NO8P and a molecular weight of 495.59 g/mol. Its IUPAC name is [(2S)-1-(9-formyloxynonylamino)-3-phosphonooxypropan-2-yl] decanoate.

Molecular Properties

Compound Name[(2S)-1-(9-formyloxynonylamino)-3-phosphonooxypropan-2-yl] decanoate
PubChem CID59522195
Molecular FormulaC23H46NO8P
Molecular Weight495.59 g/mol
Exact Mass495.30
IUPAC Name[(2S)-1-(9-formyloxynonylamino)-3-phosphonooxypropan-2-yl] decanoate
SMILESCCCCCCCCCC(=O)O[C@@H](CNCCCCCCCCCOC=O)COP(=O)(O)O
InChIInChI=1S/C23H46NO8P/c1-2-3-4-5-7-10-13-16-23(26)32-22(20-31-33(27,28)29)19-24-17-14-11-8-6-9-12-15-18-30-21-25/h21-22,24H,2-20H2,1H3,(H2,27,28,29)/t22-/m0/s1
InChIKeyRKLWOFRQADHPEF-QFIPXVFZSA-N
XLogP4.64
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

disodium;[(2S)-3-(14-formyloxytetradecylamino)-2-tridecanoyloxypropyl] phosphate
CID 59522215
[(2R)-1-(13-formyloxytridecylsulfanyl)-3-phosphonooxypropan-2-yl] dodecanoate
CID 59521344
[(2R)-1-(10-formyloxydecylsulfanyl)-3-phosphonooxypropan-2-yl] dodecanoate
CID 59521812
[(2R)-1-(15-formyloxypentadecylsulfanyl)-3-phosphonooxypropan-2-yl] tridecanoate
CID 59522205
[(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] docosanoate
CID 52929647
(1-hexadecoxy-3-phosphonooxypropan-2-yl) tetradecanoate
CID 10054421
[(2R)-1-hexadecoxy-3-phosphonooxypropan-2-yl] heptadecanoate
CID 52929645
disodium;[(2R)-3-(12-formyloxydodecylsulfanyl)-2-tetradecanoyloxypropyl] phosphate
CID 59520678
disodium;[(2R)-3-(13-formyloxytridecylsulfanyl)-2-undecanoyloxypropyl] phosphate
CID 59521338
disodium;[(2R)-3-(13-formyloxytridecylsulfanyl)-2-pentadecanoyloxypropyl] phosphate
CID 59521012
disodium;[(2R)-3-(9-formyloxynonylsulfanyl)-2-pentadecanoyloxypropyl] phosphate
CID 59521032
[(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] (Z)-hexadec-9-enoate
CID 52929611

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(9-formyloxynonylamino)-3-phosphonooxypropan-2-yl] decanoate?
The IUPAC name of [(2S)-1-(9-formyloxynonylamino)-3-phosphonooxypropan-2-yl] decanoate (CID 59522195) is [(2S)-1-(9-formyloxynonylamino)-3-phosphonooxypropan-2-yl] decanoate.
What is the SMILES notation for [(2S)-1-(9-formyloxynonylamino)-3-phosphonooxypropan-2-yl] decanoate?
The canonical SMILES for [(2S)-1-(9-formyloxynonylamino)-3-phosphonooxypropan-2-yl] decanoate is CCCCCCCCCC(=O)O[C@@H](CNCCCCCCCCCOC=O)COP(=O)(O)O.
What is the InChIKey of [(2S)-1-(9-formyloxynonylamino)-3-phosphonooxypropan-2-yl] decanoate?
The InChIKey is RKLWOFRQADHPEF-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H46NO8P/c1-2-3-4-5-7-10-13-16-23(26)32-22(20-31-33(27,28)29)19-24-17-14-11-8-6-9-12-15-18-30-21-25/h21-22,24H,2-20H2,1H3,(H2,27,28,29)/t22-/m0/s1.
What are the key properties of [(2S)-1-(9-formyloxynonylamino)-3-phosphonooxypropan-2-yl] decanoate?
[(2S)-1-(9-formyloxynonylamino)-3-phosphonooxypropan-2-yl] decanoate has a molecular weight of 495.59 g/mol, XLogP of 4.64, 25 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(9-formyloxynonylamino)-3-phosphonooxypropan-2-yl] decanoate is sourced from PubChem (CID 59522195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).