1-(methylamino)dodecane-2,3,4,5,6-pentol

C13H29NO5 — CID 140845274

IUPAC1-(methylamino)dodecane-2,3,4,5,6-pentol
SMILESCCCCCCC(O)C(O)C(O)C(O)C(O)CNC
InChIInChI=1S/C13H29NO5/c1-3-4-5-6-7-9(15)11(17)13(19)12(18)10(16)8-14-2/h9-19H,3-8H2,1-2H3
InChIKeySYXWRMWENXOIBZ-UHFFFAOYSA-N
MW279.38 g/mol
LogP-1.02
Rot. Bonds11

About 1-(methylamino)dodecane-2,3,4,5,6-pentol

1-(methylamino)dodecane-2,3,4,5,6-pentol (PubChem CID 140845274) has the molecular formula C13H29NO5 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-(methylamino)dodecane-2,3,4,5,6-pentol.

Molecular Properties

Compound Name1-(methylamino)dodecane-2,3,4,5,6-pentol
PubChem CID140845274
Molecular FormulaC13H29NO5
Molecular Weight279.38 g/mol
Exact Mass279.20
IUPAC Name1-(methylamino)dodecane-2,3,4,5,6-pentol
SMILESCCCCCCC(O)C(O)C(O)C(O)C(O)CNC
InChIInChI=1S/C13H29NO5/c1-3-4-5-6-7-9(15)11(17)13(19)12(18)10(16)8-14-2/h9-19H,3-8H2,1-2H3
InChIKeySYXWRMWENXOIBZ-UHFFFAOYSA-N
XLogP-1.02
TPSA113.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.38
LogP ≤ 5-1.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4R,5R)-nonadecane-1,2,3,4,5-pentol
CID 135030850
1-(methylamino)tetradecan-2-ol
CID 18332301
nonacosane-14,15-diol
CID 91509633
tridecane-2,3,4-triol
CID 90443062
2-methyldodecane-3,4-diol
CID 103456553
(2R,3R,4R,5R)-1-(methylamino)heptane-2,3,4,5-tetrol
CID 158104697
3,4,5,6,7-pentahydroxytricosan-2-one
CID 174361603
(8S,9S,12R,13R)-icosane-8,9,12,13-tetrol
CID 88872017
2-ethyl-N-methylundecan-1-amine
CID 63522579
1-(methylamino)dodecane-1,2-diol
CID 20806786
16-methylheptadecane-7,8-diol
CID 118508542
pentadecane-4,5-diol
CID 103454846

Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)dodecane-2,3,4,5,6-pentol?
The IUPAC name of 1-(methylamino)dodecane-2,3,4,5,6-pentol (CID 140845274) is 1-(methylamino)dodecane-2,3,4,5,6-pentol.
What is the SMILES notation for 1-(methylamino)dodecane-2,3,4,5,6-pentol?
The canonical SMILES for 1-(methylamino)dodecane-2,3,4,5,6-pentol is CCCCCCC(O)C(O)C(O)C(O)C(O)CNC.
What is the InChIKey of 1-(methylamino)dodecane-2,3,4,5,6-pentol?
The InChIKey is SYXWRMWENXOIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO5/c1-3-4-5-6-7-9(15)11(17)13(19)12(18)10(16)8-14-2/h9-19H,3-8H2,1-2H3.
What are the key properties of 1-(methylamino)dodecane-2,3,4,5,6-pentol?
1-(methylamino)dodecane-2,3,4,5,6-pentol has a molecular weight of 279.38 g/mol, XLogP of -1.02, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)dodecane-2,3,4,5,6-pentol is sourced from PubChem (CID 140845274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).