2-(6,10-dioxaspiro[4.5]decan-9-yl)-2-methyloct-7-yn-3-one

C17H26O3 — CID 142257598

IUPAC2-(6,10-dioxaspiro[4.5]decan-9-yl)-2-methyloct-7-yn-3-one
SMILESC#CCCCC(=O)C(C)(C)C1CCOC2(CCCC2)O1
InChIInChI=1S/C17H26O3/c1-4-5-6-9-14(18)16(2,3)15-10-13-19-17(20-15)11-7-8-12-17/h1,15H,5-13H2,2-3H3
InChIKeyCRNNXXJXMVLJPH-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.46
Rot. Bonds5

About 2-(6,10-dioxaspiro[4.5]decan-9-yl)-2-methyloct-7-yn-3-one

2-(6,10-dioxaspiro[4.5]decan-9-yl)-2-methyloct-7-yn-3-one (PubChem CID 142257598) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 2-(6,10-dioxaspiro[4.5]decan-9-yl)-2-methyloct-7-yn-3-one.

Molecular Properties

Compound Name2-(6,10-dioxaspiro[4.5]decan-9-yl)-2-methyloct-7-yn-3-one
PubChem CID142257598
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name2-(6,10-dioxaspiro[4.5]decan-9-yl)-2-methyloct-7-yn-3-one
SMILESC#CCCCC(=O)C(C)(C)C1CCOC2(CCCC2)O1
InChIInChI=1S/C17H26O3/c1-4-5-6-9-14(18)16(2,3)15-10-13-19-17(20-15)11-7-8-12-17/h1,15H,5-13H2,2-3H3
InChIKeyCRNNXXJXMVLJPH-UHFFFAOYSA-N
XLogP3.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(6,10-dioxaspiro[4.5]decan-9-yl)-2-methyloct-7-yn-3-one?
The IUPAC name of 2-(6,10-dioxaspiro[4.5]decan-9-yl)-2-methyloct-7-yn-3-one (CID 142257598) is 2-(6,10-dioxaspiro[4.5]decan-9-yl)-2-methyloct-7-yn-3-one.
What is the SMILES notation for 2-(6,10-dioxaspiro[4.5]decan-9-yl)-2-methyloct-7-yn-3-one?
The canonical SMILES for 2-(6,10-dioxaspiro[4.5]decan-9-yl)-2-methyloct-7-yn-3-one is C#CCCCC(=O)C(C)(C)C1CCOC2(CCCC2)O1.
What is the InChIKey of 2-(6,10-dioxaspiro[4.5]decan-9-yl)-2-methyloct-7-yn-3-one?
The InChIKey is CRNNXXJXMVLJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-4-5-6-9-14(18)16(2,3)15-10-13-19-17(20-15)11-7-8-12-17/h1,15H,5-13H2,2-3H3.
What are the key properties of 2-(6,10-dioxaspiro[4.5]decan-9-yl)-2-methyloct-7-yn-3-one?
2-(6,10-dioxaspiro[4.5]decan-9-yl)-2-methyloct-7-yn-3-one has a molecular weight of 278.39 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,10-dioxaspiro[4.5]decan-9-yl)-2-methyloct-7-yn-3-one is sourced from PubChem (CID 142257598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).