(2R,3Z,7E,9E,13R)-2-amino-13-methoxy-10-methylhexadeca-3,7,9,15-tetraen-1-ol

C18H31NO2 — CID 11077232

IUPAC(2R,3Z,7E,9E,13R)-2-amino-13-methoxy-10-methylhexadeca-3,7,9,15-tetraen-1-ol
SMILESC=CC[C@@H](CC/C(C)=C/C=C/CC/C=C\[C@@H](N)CO)OC
InChIInChI=1S/C18H31NO2/c1-4-10-18(21-3)14-13-16(2)11-8-6-5-7-9-12-17(19)15-20/h4,6,8-9,11-12,17-18,20H,1,5,7,10,13-15,19H2,2-3H3/b8-6+,12-9-,16-11+/t17-,18+/m1/s1
InChIKeyFNBNQCFXWYVXKU-NWPNHRSPSA-N
MW293.45 g/mol
LogP3.52
Rot. Bonds12

About (2R,3Z,7E,9E,13R)-2-amino-13-methoxy-10-methylhexadeca-3,7,9,15-tetraen-1-ol

(2R,3Z,7E,9E,13R)-2-amino-13-methoxy-10-methylhexadeca-3,7,9,15-tetraen-1-ol (PubChem CID 11077232) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is (2R,3Z,7E,9E,13R)-2-amino-13-methoxy-10-methylhexadeca-3,7,9,15-tetraen-1-ol.

Molecular Properties

Compound Name(2R,3Z,7E,9E,13R)-2-amino-13-methoxy-10-methylhexadeca-3,7,9,15-tetraen-1-ol
PubChem CID11077232
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name(2R,3Z,7E,9E,13R)-2-amino-13-methoxy-10-methylhexadeca-3,7,9,15-tetraen-1-ol
SMILESC=CC[C@@H](CC/C(C)=C/C=C/CC/C=C\[C@@H](N)CO)OC
InChIInChI=1S/C18H31NO2/c1-4-10-18(21-3)14-13-16(2)11-8-6-5-7-9-12-17(19)15-20/h4,6,8-9,11-12,17-18,20H,1,5,7,10,13-15,19H2,2-3H3/b8-6+,12-9-,16-11+/t17-,18+/m1/s1
InChIKeyFNBNQCFXWYVXKU-NWPNHRSPSA-N
XLogP3.52
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,3Z,7E,9E,13R)-2-amino-13-methoxy-10-methylhexadeca-3,7,9,15-tetraen-1-ol with MolForge

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of (2R,3Z,7E,9E,13R)-2-amino-13-methoxy-10-methylhexadeca-3,7,9,15-tetraen-1-ol?
The IUPAC name of (2R,3Z,7E,9E,13R)-2-amino-13-methoxy-10-methylhexadeca-3,7,9,15-tetraen-1-ol (CID 11077232) is (2R,3Z,7E,9E,13R)-2-amino-13-methoxy-10-methylhexadeca-3,7,9,15-tetraen-1-ol.
What is the SMILES notation for (2R,3Z,7E,9E,13R)-2-amino-13-methoxy-10-methylhexadeca-3,7,9,15-tetraen-1-ol?
The canonical SMILES for (2R,3Z,7E,9E,13R)-2-amino-13-methoxy-10-methylhexadeca-3,7,9,15-tetraen-1-ol is C=CC[C@@H](CC/C(C)=C/C=C/CC/C=C\[C@@H](N)CO)OC.
What is the InChIKey of (2R,3Z,7E,9E,13R)-2-amino-13-methoxy-10-methylhexadeca-3,7,9,15-tetraen-1-ol?
The InChIKey is FNBNQCFXWYVXKU-NWPNHRSPSA-N. The full InChI is InChI=1S/C18H31NO2/c1-4-10-18(21-3)14-13-16(2)11-8-6-5-7-9-12-17(19)15-20/h4,6,8-9,11-12,17-18,20H,1,5,7,10,13-15,19H2,2-3H3/b8-6+,12-9-,16-11+/t17-,18+/m1/s1.
What are the key properties of (2R,3Z,7E,9E,13R)-2-amino-13-methoxy-10-methylhexadeca-3,7,9,15-tetraen-1-ol?
(2R,3Z,7E,9E,13R)-2-amino-13-methoxy-10-methylhexadeca-3,7,9,15-tetraen-1-ol has a molecular weight of 293.45 g/mol, XLogP of 3.52, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3Z,7E,9E,13R)-2-amino-13-methoxy-10-methylhexadeca-3,7,9,15-tetraen-1-ol is sourced from PubChem (CID 11077232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).