7,9,9-trimethyl-8-pentyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol

C16H28O3 — CID 139606270

IUPAC7,9,9-trimethyl-8-pentyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol
SMILESCCCCCC1(O)C(C)=CC2(CC1(C)C)OCCO2
InChIInChI=1S/C16H28O3/c1-5-6-7-8-16(17)13(2)11-15(12-14(16,3)4)18-9-10-19-15/h11,17H,5-10,12H2,1-4H3
InChIKeyGQTCDYXFSNOQLW-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.42
Rot. Bonds4

About 7,9,9-trimethyl-8-pentyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol

7,9,9-trimethyl-8-pentyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol (PubChem CID 139606270) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is 7,9,9-trimethyl-8-pentyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol.

Molecular Properties

Compound Name7,9,9-trimethyl-8-pentyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol
PubChem CID139606270
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name7,9,9-trimethyl-8-pentyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol
SMILESCCCCCC1(O)C(C)=CC2(CC1(C)C)OCCO2
InChIInChI=1S/C16H28O3/c1-5-6-7-8-16(17)13(2)11-15(12-14(16,3)4)18-9-10-19-15/h11,17H,5-10,12H2,1-4H3
InChIKeyGQTCDYXFSNOQLW-UHFFFAOYSA-N
XLogP3.42
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,9,9-trimethyl-8-pentyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol?
The IUPAC name of 7,9,9-trimethyl-8-pentyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol (CID 139606270) is 7,9,9-trimethyl-8-pentyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol.
What is the SMILES notation for 7,9,9-trimethyl-8-pentyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol?
The canonical SMILES for 7,9,9-trimethyl-8-pentyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol is CCCCCC1(O)C(C)=CC2(CC1(C)C)OCCO2.
What is the InChIKey of 7,9,9-trimethyl-8-pentyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol?
The InChIKey is GQTCDYXFSNOQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-5-6-7-8-16(17)13(2)11-15(12-14(16,3)4)18-9-10-19-15/h11,17H,5-10,12H2,1-4H3.
What are the key properties of 7,9,9-trimethyl-8-pentyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol?
7,9,9-trimethyl-8-pentyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol has a molecular weight of 268.40 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9,9-trimethyl-8-pentyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol is sourced from PubChem (CID 139606270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).