(1R,2E,5Z,7E)-1,7-dimethoxyundeca-2,5,7-trien-10-yn-1-ol

C13H18O3 — CID 144568953

IUPAC(1R,2E,5Z,7E)-1,7-dimethoxyundeca-2,5,7-trien-10-yn-1-ol
SMILESC#CC/C=C(\C=C/C/C=C/[C@H](O)OC)OC
InChIInChI=1S/C13H18O3/c1-4-5-9-12(15-2)10-7-6-8-11-13(14)16-3/h1,7-11,13-14H,5-6H2,2-3H3/b10-7-,11-8+,12-9+/t13-/m1/s1
InChIKeyMSKYQFVIZURHNV-OXTDJDDGSA-N
MW222.28 g/mol
LogP2.01
Rot. Bonds7

About (1R,2E,5Z,7E)-1,7-dimethoxyundeca-2,5,7-trien-10-yn-1-ol

(1R,2E,5Z,7E)-1,7-dimethoxyundeca-2,5,7-trien-10-yn-1-ol (PubChem CID 144568953) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (1R,2E,5Z,7E)-1,7-dimethoxyundeca-2,5,7-trien-10-yn-1-ol.

Molecular Properties

Compound Name(1R,2E,5Z,7E)-1,7-dimethoxyundeca-2,5,7-trien-10-yn-1-ol
PubChem CID144568953
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(1R,2E,5Z,7E)-1,7-dimethoxyundeca-2,5,7-trien-10-yn-1-ol
SMILESC#CC/C=C(\C=C/C/C=C/[C@H](O)OC)OC
InChIInChI=1S/C13H18O3/c1-4-5-9-12(15-2)10-7-6-8-11-13(14)16-3/h1,7-11,13-14H,5-6H2,2-3H3/b10-7-,11-8+,12-9+/t13-/m1/s1
InChIKeyMSKYQFVIZURHNV-OXTDJDDGSA-N
XLogP2.01
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2E,5Z,7E)-1,7-dimethoxyundeca-2,5,7-trien-10-yn-1-ol?
The IUPAC name of (1R,2E,5Z,7E)-1,7-dimethoxyundeca-2,5,7-trien-10-yn-1-ol (CID 144568953) is (1R,2E,5Z,7E)-1,7-dimethoxyundeca-2,5,7-trien-10-yn-1-ol.
What is the SMILES notation for (1R,2E,5Z,7E)-1,7-dimethoxyundeca-2,5,7-trien-10-yn-1-ol?
The canonical SMILES for (1R,2E,5Z,7E)-1,7-dimethoxyundeca-2,5,7-trien-10-yn-1-ol is C#CC/C=C(\C=C/C/C=C/[C@H](O)OC)OC.
What is the InChIKey of (1R,2E,5Z,7E)-1,7-dimethoxyundeca-2,5,7-trien-10-yn-1-ol?
The InChIKey is MSKYQFVIZURHNV-OXTDJDDGSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-5-9-12(15-2)10-7-6-8-11-13(14)16-3/h1,7-11,13-14H,5-6H2,2-3H3/b10-7-,11-8+,12-9+/t13-/m1/s1.
What are the key properties of (1R,2E,5Z,7E)-1,7-dimethoxyundeca-2,5,7-trien-10-yn-1-ol?
(1R,2E,5Z,7E)-1,7-dimethoxyundeca-2,5,7-trien-10-yn-1-ol has a molecular weight of 222.28 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E,5Z,7E)-1,7-dimethoxyundeca-2,5,7-trien-10-yn-1-ol is sourced from PubChem (CID 144568953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).