(Z,2R,3R,6R)-2-aminooctadec-7-ene-1,3,6-triol

C18H37NO3 — CID 70697781

IUPAC(Z,2R,3R,6R)-2-aminooctadec-7-ene-1,3,6-triol
SMILESCCCCCCCCCC/C=C\[C@H](O)CC[C@@H](O)[C@H](N)CO
InChIInChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16(21)13-14-18(22)17(19)15-20/h11-12,16-18,20-22H,2-10,13-15,19H2,1H3/b12-11-/t16-,17+,18+/m0/s1
InChIKeyQSBHSPFCUOHNKQ-AMZBRUSGSA-N
MW315.50 g/mol
LogP2.89
Rot. Bonds15

About (Z,2R,3R,6R)-2-aminooctadec-7-ene-1,3,6-triol

(Z,2R,3R,6R)-2-aminooctadec-7-ene-1,3,6-triol (PubChem CID 70697781) has the molecular formula C18H37NO3 and a molecular weight of 315.50 g/mol. Its IUPAC name is (Z,2R,3R,6R)-2-aminooctadec-7-ene-1,3,6-triol.

Molecular Properties

Compound Name(Z,2R,3R,6R)-2-aminooctadec-7-ene-1,3,6-triol
PubChem CID70697781
Molecular FormulaC18H37NO3
Molecular Weight315.50 g/mol
Exact Mass315.28
IUPAC Name(Z,2R,3R,6R)-2-aminooctadec-7-ene-1,3,6-triol
SMILESCCCCCCCCCC/C=C\[C@H](O)CC[C@@H](O)[C@H](N)CO
InChIInChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16(21)13-14-18(22)17(19)15-20/h11-12,16-18,20-22H,2-10,13-15,19H2,1H3/b12-11-/t16-,17+,18+/m0/s1
InChIKeyQSBHSPFCUOHNKQ-AMZBRUSGSA-N
XLogP2.89
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.50
LogP ≤ 52.89
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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Frequently Asked Questions

What is the IUPAC name of (Z,2R,3R,6R)-2-aminooctadec-7-ene-1,3,6-triol?
The IUPAC name of (Z,2R,3R,6R)-2-aminooctadec-7-ene-1,3,6-triol (CID 70697781) is (Z,2R,3R,6R)-2-aminooctadec-7-ene-1,3,6-triol.
What is the SMILES notation for (Z,2R,3R,6R)-2-aminooctadec-7-ene-1,3,6-triol?
The canonical SMILES for (Z,2R,3R,6R)-2-aminooctadec-7-ene-1,3,6-triol is CCCCCCCCCC/C=C\[C@H](O)CC[C@@H](O)[C@H](N)CO.
What is the InChIKey of (Z,2R,3R,6R)-2-aminooctadec-7-ene-1,3,6-triol?
The InChIKey is QSBHSPFCUOHNKQ-AMZBRUSGSA-N. The full InChI is InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16(21)13-14-18(22)17(19)15-20/h11-12,16-18,20-22H,2-10,13-15,19H2,1H3/b12-11-/t16-,17+,18+/m0/s1.
What are the key properties of (Z,2R,3R,6R)-2-aminooctadec-7-ene-1,3,6-triol?
(Z,2R,3R,6R)-2-aminooctadec-7-ene-1,3,6-triol has a molecular weight of 315.50 g/mol, XLogP of 2.89, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2R,3R,6R)-2-aminooctadec-7-ene-1,3,6-triol is sourced from PubChem (CID 70697781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).