[2-(3,5-dioxo-4-phosphonooxyoxolan-2-yl)-2-hydroxyethyl] dodecanoate

C18H31O10P — CID 10127324

IUPAC[2-(3,5-dioxo-4-phosphonooxyoxolan-2-yl)-2-hydroxyethyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(O)C1OC(=O)C(OP(=O)(O)O)C1=O
InChIInChI=1S/C18H31O10P/c1-2-3-4-5-6-7-8-9-10-11-14(20)26-12-13(19)16-15(21)17(18(22)27-16)28-29(23,24)25/h13,16-17,19H,2-12H2,1H3,(H2,23,24,25)
InChIKeyFAQSVOXFOIGCRU-UHFFFAOYSA-N
MW438.41 g/mol
LogP1.78
Rot. Bonds15

About [2-(3,5-dioxo-4-phosphonooxyoxolan-2-yl)-2-hydroxyethyl] dodecanoate

[2-(3,5-dioxo-4-phosphonooxyoxolan-2-yl)-2-hydroxyethyl] dodecanoate (PubChem CID 10127324) has the molecular formula C18H31O10P and a molecular weight of 438.41 g/mol. Its IUPAC name is [2-(3,5-dioxo-4-phosphonooxyoxolan-2-yl)-2-hydroxyethyl] dodecanoate.

Molecular Properties

Compound Name[2-(3,5-dioxo-4-phosphonooxyoxolan-2-yl)-2-hydroxyethyl] dodecanoate
PubChem CID10127324
Molecular FormulaC18H31O10P
Molecular Weight438.41 g/mol
Exact Mass438.17
IUPAC Name[2-(3,5-dioxo-4-phosphonooxyoxolan-2-yl)-2-hydroxyethyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(O)C1OC(=O)C(OP(=O)(O)O)C1=O
InChIInChI=1S/C18H31O10P/c1-2-3-4-5-6-7-8-9-10-11-14(20)26-12-13(19)16-15(21)17(18(22)27-16)28-29(23,24)25/h13,16-17,19H,2-12H2,1H3,(H2,23,24,25)
InChIKeyFAQSVOXFOIGCRU-UHFFFAOYSA-N
XLogP1.78
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] hexadecanoate
CID 54481359
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate
CID 7168051
[(2S)-2-[(2R)-4-hexadecoxy-3,5-dioxooxolan-2-yl]-2-hydroxyethyl] acetate
CID 54245940
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] octadecanoate
CID 54725318
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] decanoate
CID 54720211
[(2S)-2-(4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate
CID 54675977
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexanoate
CID 54728364
sodium (2R)-2-[(1S)-2-hexadecanoyloxy-1-hydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate
CID 140639196
[(5R)-5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl] 2-heptylundecyl hydrogen phosphate
CID 91414379
[2-hydroxy-2-(3-hydroxy-4,5-dioxooxolan-2-yl)ethyl] hexadecanoate
CID 146677340
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (E)-octadec-9-enoate
CID 54708297
[(2S)-2-hydroxy-2-[(2R)-4-methoxy-3-(methoxymethoxy)-5-oxo-2H-furan-2-yl]ethyl] hexadecanoate
CID 153326726

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dioxo-4-phosphonooxyoxolan-2-yl)-2-hydroxyethyl] dodecanoate?
The IUPAC name of [2-(3,5-dioxo-4-phosphonooxyoxolan-2-yl)-2-hydroxyethyl] dodecanoate (CID 10127324) is [2-(3,5-dioxo-4-phosphonooxyoxolan-2-yl)-2-hydroxyethyl] dodecanoate.
What is the SMILES notation for [2-(3,5-dioxo-4-phosphonooxyoxolan-2-yl)-2-hydroxyethyl] dodecanoate?
The canonical SMILES for [2-(3,5-dioxo-4-phosphonooxyoxolan-2-yl)-2-hydroxyethyl] dodecanoate is CCCCCCCCCCCC(=O)OCC(O)C1OC(=O)C(OP(=O)(O)O)C1=O.
What is the InChIKey of [2-(3,5-dioxo-4-phosphonooxyoxolan-2-yl)-2-hydroxyethyl] dodecanoate?
The InChIKey is FAQSVOXFOIGCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31O10P/c1-2-3-4-5-6-7-8-9-10-11-14(20)26-12-13(19)16-15(21)17(18(22)27-16)28-29(23,24)25/h13,16-17,19H,2-12H2,1H3,(H2,23,24,25).
What are the key properties of [2-(3,5-dioxo-4-phosphonooxyoxolan-2-yl)-2-hydroxyethyl] dodecanoate?
[2-(3,5-dioxo-4-phosphonooxyoxolan-2-yl)-2-hydroxyethyl] dodecanoate has a molecular weight of 438.41 g/mol, XLogP of 1.78, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dioxo-4-phosphonooxyoxolan-2-yl)-2-hydroxyethyl] dodecanoate is sourced from PubChem (CID 10127324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).