8-[3-(1-ethoxyethoxy)but-1-ynyl]-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol

C19H30O5 — CID 53438634

IUPAC8-[3-(1-ethoxyethoxy)but-1-ynyl]-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol
SMILESCCOC(C)OC(C)C#CC1(O)C(C)=CC2(CC1(C)C)OCCO2
InChIInChI=1S/C19H30O5/c1-7-21-16(4)24-15(3)8-9-19(20)14(2)12-18(13-17(19,5)6)22-10-11-23-18/h12,15-16,20H,7,10-11,13H2,1-6H3
InChIKeyKTBXWMSMXDIDOE-UHFFFAOYSA-N
MW338.44 g/mol
LogP2.63
Rot. Bonds4

About 8-[3-(1-ethoxyethoxy)but-1-ynyl]-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol

8-[3-(1-ethoxyethoxy)but-1-ynyl]-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol (PubChem CID 53438634) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is 8-[3-(1-ethoxyethoxy)but-1-ynyl]-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol.

Molecular Properties

Compound Name8-[3-(1-ethoxyethoxy)but-1-ynyl]-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol
PubChem CID53438634
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name8-[3-(1-ethoxyethoxy)but-1-ynyl]-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol
SMILESCCOC(C)OC(C)C#CC1(O)C(C)=CC2(CC1(C)C)OCCO2
InChIInChI=1S/C19H30O5/c1-7-21-16(4)24-15(3)8-9-19(20)14(2)12-18(13-17(19,5)6)22-10-11-23-18/h12,15-16,20H,7,10-11,13H2,1-6H3
InChIKeyKTBXWMSMXDIDOE-UHFFFAOYSA-N
XLogP2.63
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(1-ethoxyethoxy)but-1-ynyl]-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol?
The IUPAC name of 8-[3-(1-ethoxyethoxy)but-1-ynyl]-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol (CID 53438634) is 8-[3-(1-ethoxyethoxy)but-1-ynyl]-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol.
What is the SMILES notation for 8-[3-(1-ethoxyethoxy)but-1-ynyl]-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol?
The canonical SMILES for 8-[3-(1-ethoxyethoxy)but-1-ynyl]-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol is CCOC(C)OC(C)C#CC1(O)C(C)=CC2(CC1(C)C)OCCO2.
What is the InChIKey of 8-[3-(1-ethoxyethoxy)but-1-ynyl]-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol?
The InChIKey is KTBXWMSMXDIDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5/c1-7-21-16(4)24-15(3)8-9-19(20)14(2)12-18(13-17(19,5)6)22-10-11-23-18/h12,15-16,20H,7,10-11,13H2,1-6H3.
What are the key properties of 8-[3-(1-ethoxyethoxy)but-1-ynyl]-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol?
8-[3-(1-ethoxyethoxy)but-1-ynyl]-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol has a molecular weight of 338.44 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(1-ethoxyethoxy)but-1-ynyl]-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol is sourced from PubChem (CID 53438634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).