(2E,11E)-7,7-dimethoxytrideca-2,11-diene-1,13-diol

C15H28O4 — CID 134858857

IUPAC(2E,11E)-7,7-dimethoxytrideca-2,11-diene-1,13-diol
SMILESCOC(CCC/C=C/CO)(CCC/C=C/CO)OC
InChIInChI=1S/C15H28O4/c1-18-15(19-2,11-7-3-5-9-13-16)12-8-4-6-10-14-17/h5-6,9-10,16-17H,3-4,7-8,11-14H2,1-2H3/b9-5+,10-6+
InChIKeyAQTFVKBNQGAUED-NXZHAISVSA-N
MW272.39 g/mol
LogP2.41
Rot. Bonds12

About (2E,11E)-7,7-dimethoxytrideca-2,11-diene-1,13-diol

(2E,11E)-7,7-dimethoxytrideca-2,11-diene-1,13-diol (PubChem CID 134858857) has the molecular formula C15H28O4 and a molecular weight of 272.39 g/mol. Its IUPAC name is (2E,11E)-7,7-dimethoxytrideca-2,11-diene-1,13-diol.

Molecular Properties

Compound Name(2E,11E)-7,7-dimethoxytrideca-2,11-diene-1,13-diol
PubChem CID134858857
Molecular FormulaC15H28O4
Molecular Weight272.39 g/mol
Exact Mass272.20
IUPAC Name(2E,11E)-7,7-dimethoxytrideca-2,11-diene-1,13-diol
SMILESCOC(CCC/C=C/CO)(CCC/C=C/CO)OC
InChIInChI=1S/C15H28O4/c1-18-15(19-2,11-7-3-5-9-13-16)12-8-4-6-10-14-17/h5-6,9-10,16-17H,3-4,7-8,11-14H2,1-2H3/b9-5+,10-6+
InChIKeyAQTFVKBNQGAUED-NXZHAISVSA-N
XLogP2.41
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,11E)-7,7-dimethoxytrideca-2,11-diene-1,13-diol?
The IUPAC name of (2E,11E)-7,7-dimethoxytrideca-2,11-diene-1,13-diol (CID 134858857) is (2E,11E)-7,7-dimethoxytrideca-2,11-diene-1,13-diol.
What is the SMILES notation for (2E,11E)-7,7-dimethoxytrideca-2,11-diene-1,13-diol?
The canonical SMILES for (2E,11E)-7,7-dimethoxytrideca-2,11-diene-1,13-diol is COC(CCC/C=C/CO)(CCC/C=C/CO)OC.
What is the InChIKey of (2E,11E)-7,7-dimethoxytrideca-2,11-diene-1,13-diol?
The InChIKey is AQTFVKBNQGAUED-NXZHAISVSA-N. The full InChI is InChI=1S/C15H28O4/c1-18-15(19-2,11-7-3-5-9-13-16)12-8-4-6-10-14-17/h5-6,9-10,16-17H,3-4,7-8,11-14H2,1-2H3/b9-5+,10-6+.
What are the key properties of (2E,11E)-7,7-dimethoxytrideca-2,11-diene-1,13-diol?
(2E,11E)-7,7-dimethoxytrideca-2,11-diene-1,13-diol has a molecular weight of 272.39 g/mol, XLogP of 2.41, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,11E)-7,7-dimethoxytrideca-2,11-diene-1,13-diol is sourced from PubChem (CID 134858857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).