8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-ol

C17H24O2 — CID 5283280

IUPAC8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-ol
SMILESC=CC(O)C#CC#CCC1OC1CCCCCCC
InChIInChI=1S/C17H24O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,15-18H,2-3,5-7,10,13-14H2,1H3
InChIKeyGVLDSGIQZAFIAN-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.06
Rot. Bonds8

About 8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-ol

8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-ol (PubChem CID 5283280) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-ol.

Molecular Properties

Compound Name8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-ol
PubChem CID5283280
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-ol
SMILESC=CC(O)C#CC#CCC1OC1CCCCCCC
InChIInChI=1S/C17H24O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,15-18H,2-3,5-7,10,13-14H2,1H3
InChIKeyGVLDSGIQZAFIAN-UHFFFAOYSA-N
XLogP3.06
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-ol?
The IUPAC name of 8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-ol (CID 5283280) is 8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-ol.
What is the SMILES notation for 8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-ol?
The canonical SMILES for 8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-ol is C=CC(O)C#CC#CCC1OC1CCCCCCC.
What is the InChIKey of 8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-ol?
The InChIKey is GVLDSGIQZAFIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,15-18H,2-3,5-7,10,13-14H2,1H3.
What are the key properties of 8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-ol?
8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-ol has a molecular weight of 260.38 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-ol is sourced from PubChem (CID 5283280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).