(Z,2S,3R)-2-amino-5-methoxyoctadec-4-ene-1,3-diol

C19H39NO3 — CID 140564711

IUPAC(Z,2S,3R)-2-amino-5-methoxyoctadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCCC/C(=C/[C@@H](O)[C@@H](N)CO)OC
InChIInChI=1S/C19H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(23-2)15-19(22)18(20)16-21/h15,18-19,21-22H,3-14,16,20H2,1-2H3/b17-15-/t18-,19+/m0/s1
InChIKeyBEYOFOLGETZPAY-PIIWLPLESA-N
MW329.53 g/mol
LogP3.90
Rot. Bonds16

About (Z,2S,3R)-2-amino-5-methoxyoctadec-4-ene-1,3-diol

(Z,2S,3R)-2-amino-5-methoxyoctadec-4-ene-1,3-diol (PubChem CID 140564711) has the molecular formula C19H39NO3 and a molecular weight of 329.53 g/mol. Its IUPAC name is (Z,2S,3R)-2-amino-5-methoxyoctadec-4-ene-1,3-diol.

Molecular Properties

Compound Name(Z,2S,3R)-2-amino-5-methoxyoctadec-4-ene-1,3-diol
PubChem CID140564711
Molecular FormulaC19H39NO3
Molecular Weight329.53 g/mol
Exact Mass329.29
IUPAC Name(Z,2S,3R)-2-amino-5-methoxyoctadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCCC/C(=C/[C@@H](O)[C@@H](N)CO)OC
InChIInChI=1S/C19H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(23-2)15-19(22)18(20)16-21/h15,18-19,21-22H,3-14,16,20H2,1-2H3/b17-15-/t18-,19+/m0/s1
InChIKeyBEYOFOLGETZPAY-PIIWLPLESA-N
XLogP3.90
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.53
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-amino-6-methylheptadec-4-ene-1,3-diol
CID 89125113
(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)-2-aminopentadecane-1,3-diol
CID 71424335
2-aminopentadecane-1,3-diol
CID 56979816
(2S,3R)-2-aminodocosane-1,3-diol
CID 10247786
(2R,3S)-2-amino-9-methyloctadeca-4,8-diene-1,3-diol
CID 91332697
(2S,3S,4S)-2-aminohexadecane-1,3,4-triol
CID 163003966
(2R,3S)-2-aminooctadecane-1,3,4-triol
CID 123143330

Frequently Asked Questions

What is the IUPAC name of (Z,2S,3R)-2-amino-5-methoxyoctadec-4-ene-1,3-diol?
The IUPAC name of (Z,2S,3R)-2-amino-5-methoxyoctadec-4-ene-1,3-diol (CID 140564711) is (Z,2S,3R)-2-amino-5-methoxyoctadec-4-ene-1,3-diol.
What is the SMILES notation for (Z,2S,3R)-2-amino-5-methoxyoctadec-4-ene-1,3-diol?
The canonical SMILES for (Z,2S,3R)-2-amino-5-methoxyoctadec-4-ene-1,3-diol is CCCCCCCCCCCCC/C(=C/[C@@H](O)[C@@H](N)CO)OC.
What is the InChIKey of (Z,2S,3R)-2-amino-5-methoxyoctadec-4-ene-1,3-diol?
The InChIKey is BEYOFOLGETZPAY-PIIWLPLESA-N. The full InChI is InChI=1S/C19H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(23-2)15-19(22)18(20)16-21/h15,18-19,21-22H,3-14,16,20H2,1-2H3/b17-15-/t18-,19+/m0/s1.
What are the key properties of (Z,2S,3R)-2-amino-5-methoxyoctadec-4-ene-1,3-diol?
(Z,2S,3R)-2-amino-5-methoxyoctadec-4-ene-1,3-diol has a molecular weight of 329.53 g/mol, XLogP of 3.90, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S,3R)-2-amino-5-methoxyoctadec-4-ene-1,3-diol is sourced from PubChem (CID 140564711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).