(E)-2-ethenyl-7-(propan-2-yloxymethoxy)hept-5-en-1-ol

C13H24O3 — CID 11085554

IUPAC(E)-2-ethenyl-7-(propan-2-yloxymethoxy)hept-5-en-1-ol
SMILESC=CC(CO)CC/C=C/COCOC(C)C
InChIInChI=1S/C13H24O3/c1-4-13(10-14)8-6-5-7-9-15-11-16-12(2)3/h4-5,7,12-14H,1,6,8-11H2,2-3H3/b7-5+
InChIKeyZEIBHWYSJPSPAX-FNORWQNLSA-N
MW228.33 g/mol
LogP2.52
Rot. Bonds10

About (E)-2-ethenyl-7-(propan-2-yloxymethoxy)hept-5-en-1-ol

(E)-2-ethenyl-7-(propan-2-yloxymethoxy)hept-5-en-1-ol (PubChem CID 11085554) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is (E)-2-ethenyl-7-(propan-2-yloxymethoxy)hept-5-en-1-ol.

Molecular Properties

Compound Name(E)-2-ethenyl-7-(propan-2-yloxymethoxy)hept-5-en-1-ol
PubChem CID11085554
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name(E)-2-ethenyl-7-(propan-2-yloxymethoxy)hept-5-en-1-ol
SMILESC=CC(CO)CC/C=C/COCOC(C)C
InChIInChI=1S/C13H24O3/c1-4-13(10-14)8-6-5-7-9-15-11-16-12(2)3/h4-5,7,12-14H,1,6,8-11H2,2-3H3/b7-5+
InChIKeyZEIBHWYSJPSPAX-FNORWQNLSA-N
XLogP2.52
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (E)-2-ethenyl-7-(propan-2-yloxymethoxy)hept-5-en-1-ol?
The IUPAC name of (E)-2-ethenyl-7-(propan-2-yloxymethoxy)hept-5-en-1-ol (CID 11085554) is (E)-2-ethenyl-7-(propan-2-yloxymethoxy)hept-5-en-1-ol.
What is the SMILES notation for (E)-2-ethenyl-7-(propan-2-yloxymethoxy)hept-5-en-1-ol?
The canonical SMILES for (E)-2-ethenyl-7-(propan-2-yloxymethoxy)hept-5-en-1-ol is C=CC(CO)CC/C=C/COCOC(C)C.
What is the InChIKey of (E)-2-ethenyl-7-(propan-2-yloxymethoxy)hept-5-en-1-ol?
The InChIKey is ZEIBHWYSJPSPAX-FNORWQNLSA-N. The full InChI is InChI=1S/C13H24O3/c1-4-13(10-14)8-6-5-7-9-15-11-16-12(2)3/h4-5,7,12-14H,1,6,8-11H2,2-3H3/b7-5+.
What are the key properties of (E)-2-ethenyl-7-(propan-2-yloxymethoxy)hept-5-en-1-ol?
(E)-2-ethenyl-7-(propan-2-yloxymethoxy)hept-5-en-1-ol has a molecular weight of 228.33 g/mol, XLogP of 2.52, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethenyl-7-(propan-2-yloxymethoxy)hept-5-en-1-ol is sourced from PubChem (CID 11085554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).