7,9,11-trimethyl-3-pentyl-2,4-dioxaspiro[5.5]undec-9-ene

C17H30O2 — CID 3839279

IUPAC7,9,11-trimethyl-3-pentyl-2,4-dioxaspiro[5.5]undec-9-ene
SMILESCCCCCC1OCC2(CO1)C(C)C=C(C)CC2C
InChIInChI=1S/C17H30O2/c1-5-6-7-8-16-18-11-17(12-19-16)14(3)9-13(2)10-15(17)4/h9,14-16H,5-8,10-12H2,1-4H3
InChIKeyFUISBEMCOIUUEM-UHFFFAOYSA-N
MW266.42 g/mol
LogP4.55
Rot. Bonds4

About 7,9,11-trimethyl-3-pentyl-2,4-dioxaspiro[5.5]undec-9-ene

7,9,11-trimethyl-3-pentyl-2,4-dioxaspiro[5.5]undec-9-ene (PubChem CID 3839279) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is 7,9,11-trimethyl-3-pentyl-2,4-dioxaspiro[5.5]undec-9-ene.

Molecular Properties

Compound Name7,9,11-trimethyl-3-pentyl-2,4-dioxaspiro[5.5]undec-9-ene
PubChem CID3839279
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Name7,9,11-trimethyl-3-pentyl-2,4-dioxaspiro[5.5]undec-9-ene
SMILESCCCCCC1OCC2(CO1)C(C)C=C(C)CC2C
InChIInChI=1S/C17H30O2/c1-5-6-7-8-16-18-11-17(12-19-16)14(3)9-13(2)10-15(17)4/h9,14-16H,5-8,10-12H2,1-4H3
InChIKeyFUISBEMCOIUUEM-UHFFFAOYSA-N
XLogP4.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.42
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 7,9,11-trimethyl-3-pentyl-2,4-dioxaspiro[5.5]undec-9-ene?
The IUPAC name of 7,9,11-trimethyl-3-pentyl-2,4-dioxaspiro[5.5]undec-9-ene (CID 3839279) is 7,9,11-trimethyl-3-pentyl-2,4-dioxaspiro[5.5]undec-9-ene.
What is the SMILES notation for 7,9,11-trimethyl-3-pentyl-2,4-dioxaspiro[5.5]undec-9-ene?
The canonical SMILES for 7,9,11-trimethyl-3-pentyl-2,4-dioxaspiro[5.5]undec-9-ene is CCCCCC1OCC2(CO1)C(C)C=C(C)CC2C.
What is the InChIKey of 7,9,11-trimethyl-3-pentyl-2,4-dioxaspiro[5.5]undec-9-ene?
The InChIKey is FUISBEMCOIUUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O2/c1-5-6-7-8-16-18-11-17(12-19-16)14(3)9-13(2)10-15(17)4/h9,14-16H,5-8,10-12H2,1-4H3.
What are the key properties of 7,9,11-trimethyl-3-pentyl-2,4-dioxaspiro[5.5]undec-9-ene?
7,9,11-trimethyl-3-pentyl-2,4-dioxaspiro[5.5]undec-9-ene has a molecular weight of 266.42 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9,11-trimethyl-3-pentyl-2,4-dioxaspiro[5.5]undec-9-ene is sourced from PubChem (CID 3839279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).