2-(hydroxymethyl)-2-[(2-hydroxy-3-pent-4-enoxypropyl)amino]propane-1,3-diol

C12H25NO5 — CID 145391981

IUPAC2-(hydroxymethyl)-2-[(2-hydroxy-3-pent-4-enoxypropyl)amino]propane-1,3-diol
SMILESC=CCCCOCC(O)CNC(CO)(CO)CO
InChIInChI=1S/C12H25NO5/c1-2-3-4-5-18-7-11(17)6-13-12(8-14,9-15)10-16/h2,11,13-17H,1,3-10H2
InChIKeyPXCDSRSOSVKPOK-UHFFFAOYSA-N
MW263.33 g/mol
LogP-1.36
Rot. Bonds12

About 2-(hydroxymethyl)-2-[(2-hydroxy-3-pent-4-enoxypropyl)amino]propane-1,3-diol

2-(hydroxymethyl)-2-[(2-hydroxy-3-pent-4-enoxypropyl)amino]propane-1,3-diol (PubChem CID 145391981) has the molecular formula C12H25NO5 and a molecular weight of 263.33 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-[(2-hydroxy-3-pent-4-enoxypropyl)amino]propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-[(2-hydroxy-3-pent-4-enoxypropyl)amino]propane-1,3-diol
PubChem CID145391981
Molecular FormulaC12H25NO5
Molecular Weight263.33 g/mol
Exact Mass263.17
IUPAC Name2-(hydroxymethyl)-2-[(2-hydroxy-3-pent-4-enoxypropyl)amino]propane-1,3-diol
SMILESC=CCCCOCC(O)CNC(CO)(CO)CO
InChIInChI=1S/C12H25NO5/c1-2-3-4-5-18-7-11(17)6-13-12(8-14,9-15)10-16/h2,11,13-17H,1,3-10H2
InChIKeyPXCDSRSOSVKPOK-UHFFFAOYSA-N
XLogP-1.36
TPSA102.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 5-1.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-Methoxy-3-(pent-4-en-2-ylamino)propan-2-ol
CID 116040405
(2R)-1-methoxy-3-[[(2S)-pent-4-en-2-yl]amino]propan-2-ol
CID 130367669
2-[(3-Hexa-4,5-dienoxy-2-hydroxypropyl)amino]-2-(hydroxymethyl)propane-1,3-diol
CID 132083030
2-(Hydroxymethyl)-2-[[2-hydroxy-3-(5-methylidenehept-6-enoxy)propyl]amino]propane-1,3-diol
CID 138549819
(2S,3S)-3-(tert-butylamino)pent-4-ene-1,2-diol
CID 15932902
N-(3-methoxy-2-pent-4-enoxypropyl)-2-methylpropan-2-amine
CID 103228848
1-(2-But-3-enoxyethylamino)-3-(2-butoxyethoxy)propan-2-ol
CID 106401371
4-(2-But-3-enoxyethylamino)oxolan-3-ol
CID 106401577
1-(But-3-enylamino)-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106990482
1-(But-3-enylamino)-3-(2-methoxyethoxy)propan-2-ol
CID 106990483
1-(1-Methoxypropan-2-yloxy)-3-(pent-4-en-2-ylamino)propan-2-ol
CID 106990486
1-(2-Methoxyethoxy)-3-(pent-4-en-2-ylamino)propan-2-ol
CID 106990487

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-[(2-hydroxy-3-pent-4-enoxypropyl)amino]propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-[(2-hydroxy-3-pent-4-enoxypropyl)amino]propane-1,3-diol (CID 145391981) is 2-(hydroxymethyl)-2-[(2-hydroxy-3-pent-4-enoxypropyl)amino]propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-[(2-hydroxy-3-pent-4-enoxypropyl)amino]propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-[(2-hydroxy-3-pent-4-enoxypropyl)amino]propane-1,3-diol is C=CCCCOCC(O)CNC(CO)(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-2-[(2-hydroxy-3-pent-4-enoxypropyl)amino]propane-1,3-diol?
The InChIKey is PXCDSRSOSVKPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO5/c1-2-3-4-5-18-7-11(17)6-13-12(8-14,9-15)10-16/h2,11,13-17H,1,3-10H2.
What are the key properties of 2-(hydroxymethyl)-2-[(2-hydroxy-3-pent-4-enoxypropyl)amino]propane-1,3-diol?
2-(hydroxymethyl)-2-[(2-hydroxy-3-pent-4-enoxypropyl)amino]propane-1,3-diol has a molecular weight of 263.33 g/mol, XLogP of -1.36, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-[(2-hydroxy-3-pent-4-enoxypropyl)amino]propane-1,3-diol is sourced from PubChem (CID 145391981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).