3-amino-2-(hydroxymethyl)-2-methyldecane-1,4-diol

C12H27NO3 — CID 57003108

IUPAC3-amino-2-(hydroxymethyl)-2-methyldecane-1,4-diol
SMILESCCCCCCC(O)C(N)C(C)(CO)CO
InChIInChI=1S/C12H27NO3/c1-3-4-5-6-7-10(16)11(13)12(2,8-14)9-15/h10-11,14-16H,3-9,13H2,1-2H3
InChIKeyHZWQPWZTMKGEHQ-UHFFFAOYSA-N
MW233.35 g/mol
LogP0.64
Rot. Bonds9

About 3-amino-2-(hydroxymethyl)-2-methyldecane-1,4-diol

3-amino-2-(hydroxymethyl)-2-methyldecane-1,4-diol (PubChem CID 57003108) has the molecular formula C12H27NO3 and a molecular weight of 233.35 g/mol. Its IUPAC name is 3-amino-2-(hydroxymethyl)-2-methyldecane-1,4-diol.

Molecular Properties

Compound Name3-amino-2-(hydroxymethyl)-2-methyldecane-1,4-diol
PubChem CID57003108
Molecular FormulaC12H27NO3
Molecular Weight233.35 g/mol
Exact Mass233.20
IUPAC Name3-amino-2-(hydroxymethyl)-2-methyldecane-1,4-diol
SMILESCCCCCCC(O)C(N)C(C)(CO)CO
InChIInChI=1S/C12H27NO3/c1-3-4-5-6-7-10(16)11(13)12(2,8-14)9-15/h10-11,14-16H,3-9,13H2,1-2H3
InChIKeyHZWQPWZTMKGEHQ-UHFFFAOYSA-N
XLogP0.64
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 54498715
(2S)-2-aminopentadecane-1,3-diol
CID 71424335
2-aminopentadecane-1,3-diol
CID 56979816
(2S,3R)-2-aminodocosane-1,3-diol
CID 10247786
(2S,3S)-3-aminoheptadecane-1,2-diol
CID 10085469
3-aminononane-1,4-diol
CID 87704254
nonacosane-14,15-diol
CID 91509633
2-aminotetradecan-3-ol
CID 10198494
(2S,3S)-2-aminoundecan-3-ol
CID 132514193
(8S,9S,12R,13R)-icosane-8,9,12,13-tetrol
CID 88872017

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(hydroxymethyl)-2-methyldecane-1,4-diol?
The IUPAC name of 3-amino-2-(hydroxymethyl)-2-methyldecane-1,4-diol (CID 57003108) is 3-amino-2-(hydroxymethyl)-2-methyldecane-1,4-diol.
What is the SMILES notation for 3-amino-2-(hydroxymethyl)-2-methyldecane-1,4-diol?
The canonical SMILES for 3-amino-2-(hydroxymethyl)-2-methyldecane-1,4-diol is CCCCCCC(O)C(N)C(C)(CO)CO.
What is the InChIKey of 3-amino-2-(hydroxymethyl)-2-methyldecane-1,4-diol?
The InChIKey is HZWQPWZTMKGEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO3/c1-3-4-5-6-7-10(16)11(13)12(2,8-14)9-15/h10-11,14-16H,3-9,13H2,1-2H3.
What are the key properties of 3-amino-2-(hydroxymethyl)-2-methyldecane-1,4-diol?
3-amino-2-(hydroxymethyl)-2-methyldecane-1,4-diol has a molecular weight of 233.35 g/mol, XLogP of 0.64, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(hydroxymethyl)-2-methyldecane-1,4-diol is sourced from PubChem (CID 57003108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).