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

C19H30O4 — CID 14715033

IUPAC3-tert-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)C(C)(C)C
InChIInChI=1S/C19H30O4/c1-7-8-9-10-11-15-16(23-14(2)3)19(21-12-13-22-19)18(15,20)17(4,5)6/h14,20H,7-9,12-13H2,1-6H3
InChIKeyWRMBEEPITNRLIW-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.39
Rot. Bonds4

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

3-tert-butyl-2-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-ol (PubChem CID 14715033) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is 3-tert-butyl-2-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-ol.

Molecular Properties

Compound Name3-tert-butyl-2-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-ol
PubChem CID14715033
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name3-tert-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)C(C)(C)C
InChIInChI=1S/C19H30O4/c1-7-8-9-10-11-15-16(23-14(2)3)19(21-12-13-22-19)18(15,20)17(4,5)6/h14,20H,7-9,12-13H2,1-6H3
InChIKeyWRMBEEPITNRLIW-UHFFFAOYSA-N
XLogP3.39
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.39
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-ol?
The IUPAC name of 3-tert-butyl-2-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-ol (CID 14715033) is 3-tert-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-tert-butyl-2-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-ol?
The canonical SMILES for 3-tert-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)C(C)(C)C.
What is the InChIKey of 3-tert-butyl-2-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-ol?
The InChIKey is WRMBEEPITNRLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-7-8-9-10-11-15-16(23-14(2)3)19(21-12-13-22-19)18(15,20)17(4,5)6/h14,20H,7-9,12-13H2,1-6H3.
What are the key properties of 3-tert-butyl-2-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-ol?
3-tert-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 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-ol is sourced from PubChem (CID 14715033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).