2-(1,5-dioxaspiro[5.5]undecan-4-yl)-2-methyloct-6-yn-3-one

C18H28O3 — CID 142257585

IUPAC2-(1,5-dioxaspiro[5.5]undecan-4-yl)-2-methyloct-6-yn-3-one
SMILESCC#CCCC(=O)C(C)(C)C1CCOC2(CCCCC2)O1
InChIInChI=1S/C18H28O3/c1-4-5-7-10-15(19)17(2,3)16-11-14-20-18(21-16)12-8-6-9-13-18/h16H,6-14H2,1-3H3
InChIKeyHEQMZCSBJFTXRY-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.85
Rot. Bonds4

About 2-(1,5-dioxaspiro[5.5]undecan-4-yl)-2-methyloct-6-yn-3-one

2-(1,5-dioxaspiro[5.5]undecan-4-yl)-2-methyloct-6-yn-3-one (PubChem CID 142257585) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 2-(1,5-dioxaspiro[5.5]undecan-4-yl)-2-methyloct-6-yn-3-one.

Molecular Properties

Compound Name2-(1,5-dioxaspiro[5.5]undecan-4-yl)-2-methyloct-6-yn-3-one
PubChem CID142257585
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name2-(1,5-dioxaspiro[5.5]undecan-4-yl)-2-methyloct-6-yn-3-one
SMILESCC#CCCC(=O)C(C)(C)C1CCOC2(CCCCC2)O1
InChIInChI=1S/C18H28O3/c1-4-5-7-10-15(19)17(2,3)16-11-14-20-18(21-16)12-8-6-9-13-18/h16H,6-14H2,1-3H3
InChIKeyHEQMZCSBJFTXRY-UHFFFAOYSA-N
XLogP3.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1,5-dioxaspiro[5.5]undecan-4-yl)-2-methyloct-6-yn-3-one with MolForge

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Related Compounds

2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpentan-3-one
CID 11127633
2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-7-trimethylsilylhept-6-yn-3-one
CID 11289882
2-[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]-2-methyloct-7-yn-3-one
CID 12119822
2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methyl-8-trimethylsilyloct-7-yn-3-one
CID 15549025
2-(2,2-Dimethyl-[1,3]dioxan-4-yl)-2-methyl-pentan-3-one
CID 23249714
2-(2,2-Dimethyl-1,3-dioxan-4-yl)-2-methylhexan-3-one
CID 23249715
2-(2,2-Dimethyl-1,3-dioxan-4-yl)-2-methylheptan-3-one
CID 23249716
2-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpentan-3-one
CID 54227088
2-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhexan-3-one
CID 54229070
2-[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]-2-methylpentan-3-one
CID 57227689
2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhexan-3-one
CID 57287897
2-[(4S)-2,2-Dimethyl-1,3-dioxan-4-YL]-2-methylheptan-3-one
CID 67387833

Frequently Asked Questions

What is the IUPAC name of 2-(1,5-dioxaspiro[5.5]undecan-4-yl)-2-methyloct-6-yn-3-one?
The IUPAC name of 2-(1,5-dioxaspiro[5.5]undecan-4-yl)-2-methyloct-6-yn-3-one (CID 142257585) is 2-(1,5-dioxaspiro[5.5]undecan-4-yl)-2-methyloct-6-yn-3-one.
What is the SMILES notation for 2-(1,5-dioxaspiro[5.5]undecan-4-yl)-2-methyloct-6-yn-3-one?
The canonical SMILES for 2-(1,5-dioxaspiro[5.5]undecan-4-yl)-2-methyloct-6-yn-3-one is CC#CCCC(=O)C(C)(C)C1CCOC2(CCCCC2)O1.
What is the InChIKey of 2-(1,5-dioxaspiro[5.5]undecan-4-yl)-2-methyloct-6-yn-3-one?
The InChIKey is HEQMZCSBJFTXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-4-5-7-10-15(19)17(2,3)16-11-14-20-18(21-16)12-8-6-9-13-18/h16H,6-14H2,1-3H3.
What are the key properties of 2-(1,5-dioxaspiro[5.5]undecan-4-yl)-2-methyloct-6-yn-3-one?
2-(1,5-dioxaspiro[5.5]undecan-4-yl)-2-methyloct-6-yn-3-one has a molecular weight of 292.42 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5-dioxaspiro[5.5]undecan-4-yl)-2-methyloct-6-yn-3-one is sourced from PubChem (CID 142257585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).