(3S,4R,5E)-7-methyl-4-[methyl(prop-2-enyl)amino]octa-5,7-dien-3-ol

C13H23NO — CID 102111048

IUPAC(3S,4R,5E)-7-methyl-4-[methyl(prop-2-enyl)amino]octa-5,7-dien-3-ol
SMILESC=CCN(C)[C@H](/C=C/C(=C)C)[C@@H](O)CC
InChIInChI=1S/C13H23NO/c1-6-10-14(5)12(13(15)7-2)9-8-11(3)4/h6,8-9,12-13,15H,1,3,7,10H2,2,4-5H3/b9-8+/t12-,13+/m1/s1
InChIKeyVPYLJXSSONMAIO-VSONXHSHSA-N
MW209.33 g/mol
LogP2.38
Rot. Bonds7

About (3S,4R,5E)-7-methyl-4-[methyl(prop-2-enyl)amino]octa-5,7-dien-3-ol

(3S,4R,5E)-7-methyl-4-[methyl(prop-2-enyl)amino]octa-5,7-dien-3-ol (PubChem CID 102111048) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is (3S,4R,5E)-7-methyl-4-[methyl(prop-2-enyl)amino]octa-5,7-dien-3-ol.

Molecular Properties

Compound Name(3S,4R,5E)-7-methyl-4-[methyl(prop-2-enyl)amino]octa-5,7-dien-3-ol
PubChem CID102111048
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name(3S,4R,5E)-7-methyl-4-[methyl(prop-2-enyl)amino]octa-5,7-dien-3-ol
SMILESC=CCN(C)[C@H](/C=C/C(=C)C)[C@@H](O)CC
InChIInChI=1S/C13H23NO/c1-6-10-14(5)12(13(15)7-2)9-8-11(3)4/h6,8-9,12-13,15H,1,3,7,10H2,2,4-5H3/b9-8+/t12-,13+/m1/s1
InChIKeyVPYLJXSSONMAIO-VSONXHSHSA-N
XLogP2.38
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5E)-7-methyl-4-[methyl(prop-2-enyl)amino]octa-5,7-dien-3-ol?
The IUPAC name of (3S,4R,5E)-7-methyl-4-[methyl(prop-2-enyl)amino]octa-5,7-dien-3-ol (CID 102111048) is (3S,4R,5E)-7-methyl-4-[methyl(prop-2-enyl)amino]octa-5,7-dien-3-ol.
What is the SMILES notation for (3S,4R,5E)-7-methyl-4-[methyl(prop-2-enyl)amino]octa-5,7-dien-3-ol?
The canonical SMILES for (3S,4R,5E)-7-methyl-4-[methyl(prop-2-enyl)amino]octa-5,7-dien-3-ol is C=CCN(C)[C@H](/C=C/C(=C)C)[C@@H](O)CC.
What is the InChIKey of (3S,4R,5E)-7-methyl-4-[methyl(prop-2-enyl)amino]octa-5,7-dien-3-ol?
The InChIKey is VPYLJXSSONMAIO-VSONXHSHSA-N. The full InChI is InChI=1S/C13H23NO/c1-6-10-14(5)12(13(15)7-2)9-8-11(3)4/h6,8-9,12-13,15H,1,3,7,10H2,2,4-5H3/b9-8+/t12-,13+/m1/s1.
What are the key properties of (3S,4R,5E)-7-methyl-4-[methyl(prop-2-enyl)amino]octa-5,7-dien-3-ol?
(3S,4R,5E)-7-methyl-4-[methyl(prop-2-enyl)amino]octa-5,7-dien-3-ol has a molecular weight of 209.33 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5E)-7-methyl-4-[methyl(prop-2-enyl)amino]octa-5,7-dien-3-ol is sourced from PubChem (CID 102111048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).