3-butyl-2-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-ol

C19H30O4 — CID 14715032

IUPAC3-butyl-2-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-ol
SMILESCCCCC#CC1=C(OC(C)C)C2(OCCO2)C1(O)CCCC
InChIInChI=1S/C19H30O4/c1-5-7-9-10-11-16-17(23-15(3)4)19(21-13-14-22-19)18(16,20)12-8-6-2/h15,20H,5-9,12-14H2,1-4H3
InChIKeyHMZNTUXZQYJKTL-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.54
Rot. Bonds7

About 3-butyl-2-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-ol

3-butyl-2-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-ol (PubChem CID 14715032) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is 3-butyl-2-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-ol.

Molecular Properties

Compound Name3-butyl-2-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-ol
PubChem CID14715032
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name3-butyl-2-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-ol
SMILESCCCCC#CC1=C(OC(C)C)C2(OCCO2)C1(O)CCCC
InChIInChI=1S/C19H30O4/c1-5-7-9-10-11-16-17(23-15(3)4)19(21-13-14-22-19)18(16,20)12-8-6-2/h15,20H,5-9,12-14H2,1-4H3
InChIKeyHMZNTUXZQYJKTL-UHFFFAOYSA-N
XLogP3.54
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-butyl-2-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-ol with MolForge

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Launch Full Analysis

Related Compounds

3-Butyl-2-methyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-ol
CID 14715027
2-Butyl-3-methyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-ol
CID 14715028
2-Butyl-3-tert-butyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-ol
CID 14715029
3-Butyl-2-tert-butyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-ol
CID 14715030
2-Butyl-3-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-ol
CID 14715031
3-Tert-butyl-2-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-ol
CID 14715033
2-Tert-butyl-3-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-ol
CID 14715034

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-ol?
The IUPAC name of 3-butyl-2-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-ol (CID 14715032) is 3-butyl-2-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-ol.
What is the SMILES notation for 3-butyl-2-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-ol?
The canonical SMILES for 3-butyl-2-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-ol is CCCCC#CC1=C(OC(C)C)C2(OCCO2)C1(O)CCCC.
What is the InChIKey of 3-butyl-2-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-ol?
The InChIKey is HMZNTUXZQYJKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-5-7-9-10-11-16-17(23-15(3)4)19(21-13-14-22-19)18(16,20)12-8-6-2/h15,20H,5-9,12-14H2,1-4H3.
What are the key properties of 3-butyl-2-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-ol?
3-butyl-2-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-ol has a molecular weight of 322.45 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-ol is sourced from PubChem (CID 14715032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).