(E,2S,3R)-2-amino-6-methylheptadec-4-ene-1,3-diol

C18H37NO2 — CID 89125113

IUPAC(E,2S,3R)-2-amino-6-methylheptadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCC(C)/C=C/[C@@H](O)[C@@H](N)CO
InChIInChI=1S/C18H37NO2/c1-3-4-5-6-7-8-9-10-11-12-16(2)13-14-18(21)17(19)15-20/h13-14,16-18,20-21H,3-12,15,19H2,1-2H3/b14-13+/t16?,17-,18+/m0/s1
InChIKeyKDQGNWUMAJEXSS-HLJNGVMWSA-N
MW299.50 g/mol
LogP3.78
Rot. Bonds14

About (E,2S,3R)-2-amino-6-methylheptadec-4-ene-1,3-diol

(E,2S,3R)-2-amino-6-methylheptadec-4-ene-1,3-diol (PubChem CID 89125113) has the molecular formula C18H37NO2 and a molecular weight of 299.50 g/mol. Its IUPAC name is (E,2S,3R)-2-amino-6-methylheptadec-4-ene-1,3-diol.

Molecular Properties

Compound Name(E,2S,3R)-2-amino-6-methylheptadec-4-ene-1,3-diol
PubChem CID89125113
Molecular FormulaC18H37NO2
Molecular Weight299.50 g/mol
Exact Mass299.28
IUPAC Name(E,2S,3R)-2-amino-6-methylheptadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCC(C)/C=C/[C@@H](O)[C@@H](N)CO
InChIInChI=1S/C18H37NO2/c1-3-4-5-6-7-8-9-10-11-12-16(2)13-14-18(21)17(19)15-20/h13-14,16-18,20-21H,3-12,15,19H2,1-2H3/b14-13+/t16?,17-,18+/m0/s1
InChIKeyKDQGNWUMAJEXSS-HLJNGVMWSA-N
XLogP3.78
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.50
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

(E,2S,3R,6S)-2-aminooctadec-4-ene-1,3,6-triol
CID 11449891
(E,2S,3R)-2-aminooctadec-4-ene-1,3,6-triol
CID 12991068
(2S,3R)-2-aminopentadec-4-ene-1,3-diol
CID 171149174
(E,2S,3R)-2-aminopentadec-4-ene-1,3-diol
CID 91886102
(E)-2-aminoheptadec-4-ene-1,3-diol
CID 14767873
(E,2S)-2-aminopentadec-4-ene-1,3-diol
CID 91746220
(2S,3S)-2-amino-3-methylicosan-1-ol
CID 118700758
(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,4E,6E)-2-aminooctadeca-4,6-diene-1,3-diol
CID 42608376
(2S,3R)-2-aminooctadecane-1,3-diol;(2S,3S,4R)-2-aminooctadecane-1,3,4-triol;(E,2S,3R)-2-aminooctadec-4-ene-1,3-diol;(E,2S,3R,6R)-2-aminooctadec-4-ene-1,3,6-triol
CID 159496210

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R)-2-amino-6-methylheptadec-4-ene-1,3-diol?
The IUPAC name of (E,2S,3R)-2-amino-6-methylheptadec-4-ene-1,3-diol (CID 89125113) is (E,2S,3R)-2-amino-6-methylheptadec-4-ene-1,3-diol.
What is the SMILES notation for (E,2S,3R)-2-amino-6-methylheptadec-4-ene-1,3-diol?
The canonical SMILES for (E,2S,3R)-2-amino-6-methylheptadec-4-ene-1,3-diol is CCCCCCCCCCCC(C)/C=C/[C@@H](O)[C@@H](N)CO.
What is the InChIKey of (E,2S,3R)-2-amino-6-methylheptadec-4-ene-1,3-diol?
The InChIKey is KDQGNWUMAJEXSS-HLJNGVMWSA-N. The full InChI is InChI=1S/C18H37NO2/c1-3-4-5-6-7-8-9-10-11-12-16(2)13-14-18(21)17(19)15-20/h13-14,16-18,20-21H,3-12,15,19H2,1-2H3/b14-13+/t16?,17-,18+/m0/s1.
What are the key properties of (E,2S,3R)-2-amino-6-methylheptadec-4-ene-1,3-diol?
(E,2S,3R)-2-amino-6-methylheptadec-4-ene-1,3-diol has a molecular weight of 299.50 g/mol, XLogP of 3.78, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-2-amino-6-methylheptadec-4-ene-1,3-diol is sourced from PubChem (CID 89125113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).