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

C17H22O2 — CID 5317632

IUPAC8-(3-hept-6-enyloxiran-2-yl)oct-1-en-4,6-diyn-3-ol
SMILESC=CCCCCCC1OC1CC#CC#CC(O)C=C
InChIInChI=1S/C17H22O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h3-4,15-18H,1-2,5-7,10,13-14H2
InChIKeyFTXZFRIHQNXZNH-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.83
Rot. Bonds8

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

8-(3-hept-6-enyloxiran-2-yl)oct-1-en-4,6-diyn-3-ol (PubChem CID 5317632) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 8-(3-hept-6-enyloxiran-2-yl)oct-1-en-4,6-diyn-3-ol.

Molecular Properties

Compound Name8-(3-hept-6-enyloxiran-2-yl)oct-1-en-4,6-diyn-3-ol
PubChem CID5317632
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name8-(3-hept-6-enyloxiran-2-yl)oct-1-en-4,6-diyn-3-ol
SMILESC=CCCCCCC1OC1CC#CC#CC(O)C=C
InChIInChI=1S/C17H22O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h3-4,15-18H,1-2,5-7,10,13-14H2
InChIKeyFTXZFRIHQNXZNH-UHFFFAOYSA-N
XLogP2.83
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.83
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-hept-6-enyloxiran-2-yl)oct-1-en-4,6-diyn-3-ol?
The IUPAC name of 8-(3-hept-6-enyloxiran-2-yl)oct-1-en-4,6-diyn-3-ol (CID 5317632) is 8-(3-hept-6-enyloxiran-2-yl)oct-1-en-4,6-diyn-3-ol.
What is the SMILES notation for 8-(3-hept-6-enyloxiran-2-yl)oct-1-en-4,6-diyn-3-ol?
The canonical SMILES for 8-(3-hept-6-enyloxiran-2-yl)oct-1-en-4,6-diyn-3-ol is C=CCCCCCC1OC1CC#CC#CC(O)C=C.
What is the InChIKey of 8-(3-hept-6-enyloxiran-2-yl)oct-1-en-4,6-diyn-3-ol?
The InChIKey is FTXZFRIHQNXZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h3-4,15-18H,1-2,5-7,10,13-14H2.
What are the key properties of 8-(3-hept-6-enyloxiran-2-yl)oct-1-en-4,6-diyn-3-ol?
8-(3-hept-6-enyloxiran-2-yl)oct-1-en-4,6-diyn-3-ol has a molecular weight of 258.36 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-hept-6-enyloxiran-2-yl)oct-1-en-4,6-diyn-3-ol is sourced from PubChem (CID 5317632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).