2-amino-2-(hydroxymethyl)-10-methylideneoctadecane-1,18-diol

C20H41NO3 — CID 144535643

IUPAC2-amino-2-(hydroxymethyl)-10-methylideneoctadecane-1,18-diol
SMILESC=C(CCCCCCCCO)CCCCCCCC(N)(CO)CO
InChIInChI=1S/C20H41NO3/c1-19(13-9-5-2-3-8-12-16-22)14-10-6-4-7-11-15-20(21,17-23)18-24/h22-24H,1-18,21H2
InChIKeyMDFBNIKJPQGJOK-UHFFFAOYSA-N
MW343.55 g/mol
LogP3.68
Rot. Bonds18

About 2-amino-2-(hydroxymethyl)-10-methylideneoctadecane-1,18-diol

2-amino-2-(hydroxymethyl)-10-methylideneoctadecane-1,18-diol (PubChem CID 144535643) has the molecular formula C20H41NO3 and a molecular weight of 343.55 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)-10-methylideneoctadecane-1,18-diol.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)-10-methylideneoctadecane-1,18-diol
PubChem CID144535643
Molecular FormulaC20H41NO3
Molecular Weight343.55 g/mol
Exact Mass343.31
IUPAC Name2-amino-2-(hydroxymethyl)-10-methylideneoctadecane-1,18-diol
SMILESC=C(CCCCCCCCO)CCCCCCCC(N)(CO)CO
InChIInChI=1S/C20H41NO3/c1-19(13-9-5-2-3-8-12-16-22)14-10-6-4-7-11-15-20(21,17-23)18-24/h22-24H,1-18,21H2
InChIKeyMDFBNIKJPQGJOK-UHFFFAOYSA-N
XLogP3.68
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.55
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

2-Amino-2-(15-fluoro-8-methylidenepentadecyl)propane-1,3-diol
CID 123221513
2-Amino-2-(8-ethylidene-16-fluorohexadecyl)propane-1,3-diol
CID 123288875
2-Amino-2-(fluoromethyl)-10-methylideneoctadecan-1-ol
CID 123660766
2-Amino-2-ethenyloctadecane-1,3-diol
CID 19927065
2-amino-2-[(E)-tetradec-4-enyl]propane-1,3-diol
CID 21849179
2-amino-2-[(E)-octadec-9-enyl]propane-1,3-diol;hydrochloride
CID 21849557
2-Amino-2-tetradec-4-enylpropane-1,3-diol
CID 53872959
2-Amino-2-octadec-9-enylpropane-1,3-diol
CID 54365112
2-Amino-2-octadec-9-enylpropane-1,3-diol;hydrochloride
CID 73848578
2-Amino-2-(hydroxymethyl)octadecane-1,18-diol
CID 89415249
2-Amino-2-(8-methylidenetetradecyl)propane-1,3-diol
CID 123300351
2-Amino-2-(16-amino-8-methylidenehexadecyl)propane-1,3-diol
CID 123461277

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)-10-methylideneoctadecane-1,18-diol?
The IUPAC name of 2-amino-2-(hydroxymethyl)-10-methylideneoctadecane-1,18-diol (CID 144535643) is 2-amino-2-(hydroxymethyl)-10-methylideneoctadecane-1,18-diol.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)-10-methylideneoctadecane-1,18-diol?
The canonical SMILES for 2-amino-2-(hydroxymethyl)-10-methylideneoctadecane-1,18-diol is C=C(CCCCCCCCO)CCCCCCCC(N)(CO)CO.
What is the InChIKey of 2-amino-2-(hydroxymethyl)-10-methylideneoctadecane-1,18-diol?
The InChIKey is MDFBNIKJPQGJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41NO3/c1-19(13-9-5-2-3-8-12-16-22)14-10-6-4-7-11-15-20(21,17-23)18-24/h22-24H,1-18,21H2.
What are the key properties of 2-amino-2-(hydroxymethyl)-10-methylideneoctadecane-1,18-diol?
2-amino-2-(hydroxymethyl)-10-methylideneoctadecane-1,18-diol has a molecular weight of 343.55 g/mol, XLogP of 3.68, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(hydroxymethyl)-10-methylideneoctadecane-1,18-diol is sourced from PubChem (CID 144535643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).