(3Z,5E)-4-ethyl-6,7-dimethoxyhepta-1,3,5-triene;(2R)-1-[ethyl-[(1R)-2-methoxycyclohexyl]amino]propan-2-ol

C23H43NO4 — CID 143004335

IUPAC(3Z,5E)-4-ethyl-6,7-dimethoxyhepta-1,3,5-triene;(2R)-1-[ethyl-[(1R)-2-methoxycyclohexyl]amino]propan-2-ol
SMILESC=C/C=C(\C=C(/COC)OC)CC.CCN(C[C@@H](C)O)[C@@H]1CCCCC1OC
InChIInChI=1S/C12H25NO2.C11H18O2/c1-4-13(9-10(2)14)11-7-5-6-8-12(11)15-3;1-5-7-10(6-2)8-11(13-4)9-12-3/h10-12,14H,4-9H2,1-3H3;5,7-8H,1,6,9H2,2-4H3/b;10-7-,11-8+/t10-,11-,12?;/m1./s1
InChIKeyABWFXRRXSXWIFU-XACHHGHWSA-N
MW397.60 g/mol
LogP4.33
Rot. Bonds11

About (3Z,5E)-4-ethyl-6,7-dimethoxyhepta-1,3,5-triene;(2R)-1-[ethyl-[(1R)-2-methoxycyclohexyl]amino]propan-2-ol

(3Z,5E)-4-ethyl-6,7-dimethoxyhepta-1,3,5-triene;(2R)-1-[ethyl-[(1R)-2-methoxycyclohexyl]amino]propan-2-ol (PubChem CID 143004335) has the molecular formula C23H43NO4 and a molecular weight of 397.60 g/mol. Its IUPAC name is (3Z,5E)-4-ethyl-6,7-dimethoxyhepta-1,3,5-triene;(2R)-1-[ethyl-[(1R)-2-methoxycyclohexyl]amino]propan-2-ol.

Molecular Properties

Compound Name(3Z,5E)-4-ethyl-6,7-dimethoxyhepta-1,3,5-triene;(2R)-1-[ethyl-[(1R)-2-methoxycyclohexyl]amino]propan-2-ol
PubChem CID143004335
Molecular FormulaC23H43NO4
Molecular Weight397.60 g/mol
Exact Mass397.32
IUPAC Name(3Z,5E)-4-ethyl-6,7-dimethoxyhepta-1,3,5-triene;(2R)-1-[ethyl-[(1R)-2-methoxycyclohexyl]amino]propan-2-ol
SMILESC=C/C=C(\C=C(/COC)OC)CC.CCN(C[C@@H](C)O)[C@@H]1CCCCC1OC
InChIInChI=1S/C12H25NO2.C11H18O2/c1-4-13(9-10(2)14)11-7-5-6-8-12(11)15-3;1-5-7-10(6-2)8-11(13-4)9-12-3/h10-12,14H,4-9H2,1-3H3;5,7-8H,1,6,9H2,2-4H3/b;10-7-,11-8+/t10-,11-,12?;/m1./s1
InChIKeyABWFXRRXSXWIFU-XACHHGHWSA-N
XLogP4.33
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.60
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-4-ethyl-6,7-dimethoxyhepta-1,3,5-triene;(2R)-1-[ethyl-[(1R)-2-methoxycyclohexyl]amino]propan-2-ol?
The IUPAC name of (3Z,5E)-4-ethyl-6,7-dimethoxyhepta-1,3,5-triene;(2R)-1-[ethyl-[(1R)-2-methoxycyclohexyl]amino]propan-2-ol (CID 143004335) is (3Z,5E)-4-ethyl-6,7-dimethoxyhepta-1,3,5-triene;(2R)-1-[ethyl-[(1R)-2-methoxycyclohexyl]amino]propan-2-ol.
What is the SMILES notation for (3Z,5E)-4-ethyl-6,7-dimethoxyhepta-1,3,5-triene;(2R)-1-[ethyl-[(1R)-2-methoxycyclohexyl]amino]propan-2-ol?
The canonical SMILES for (3Z,5E)-4-ethyl-6,7-dimethoxyhepta-1,3,5-triene;(2R)-1-[ethyl-[(1R)-2-methoxycyclohexyl]amino]propan-2-ol is C=C/C=C(\C=C(/COC)OC)CC.CCN(C[C@@H](C)O)[C@@H]1CCCCC1OC.
What is the InChIKey of (3Z,5E)-4-ethyl-6,7-dimethoxyhepta-1,3,5-triene;(2R)-1-[ethyl-[(1R)-2-methoxycyclohexyl]amino]propan-2-ol?
The InChIKey is ABWFXRRXSXWIFU-XACHHGHWSA-N. The full InChI is InChI=1S/C12H25NO2.C11H18O2/c1-4-13(9-10(2)14)11-7-5-6-8-12(11)15-3;1-5-7-10(6-2)8-11(13-4)9-12-3/h10-12,14H,4-9H2,1-3H3;5,7-8H,1,6,9H2,2-4H3/b;10-7-,11-8+/t10-,11-,12?;/m1./s1.
What are the key properties of (3Z,5E)-4-ethyl-6,7-dimethoxyhepta-1,3,5-triene;(2R)-1-[ethyl-[(1R)-2-methoxycyclohexyl]amino]propan-2-ol?
(3Z,5E)-4-ethyl-6,7-dimethoxyhepta-1,3,5-triene;(2R)-1-[ethyl-[(1R)-2-methoxycyclohexyl]amino]propan-2-ol has a molecular weight of 397.60 g/mol, XLogP of 4.33, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-4-ethyl-6,7-dimethoxyhepta-1,3,5-triene;(2R)-1-[ethyl-[(1R)-2-methoxycyclohexyl]amino]propan-2-ol is sourced from PubChem (CID 143004335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).