1-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)-7-methyloct-6-en-1-one

C17H26O3 — CID 10989560

IUPAC1-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)-7-methyloct-6-en-1-one
SMILESCC(C)=CCCCCC(=O)C1=CCCCC12OCCO2
InChIInChI=1S/C17H26O3/c1-14(2)8-4-3-5-10-16(18)15-9-6-7-11-17(15)19-12-13-20-17/h8-9H,3-7,10-13H2,1-2H3
InChIKeyHJGOXWCIKZZMLQ-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.94
Rot. Bonds6

About 1-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)-7-methyloct-6-en-1-one

1-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)-7-methyloct-6-en-1-one (PubChem CID 10989560) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 1-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)-7-methyloct-6-en-1-one.

Molecular Properties

Compound Name1-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)-7-methyloct-6-en-1-one
PubChem CID10989560
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name1-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)-7-methyloct-6-en-1-one
SMILESCC(C)=CCCCCC(=O)C1=CCCCC12OCCO2
InChIInChI=1S/C17H26O3/c1-14(2)8-4-3-5-10-16(18)15-9-6-7-11-17(15)19-12-13-20-17/h8-9H,3-7,10-13H2,1-2H3
InChIKeyHJGOXWCIKZZMLQ-UHFFFAOYSA-N
XLogP3.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.94
H-Bond Donors ≤ 50
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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Related Compounds

Methyl 9-hexyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 134134102
Gnuovzollxekjz-uhfffaoysa-
CID 11403378
Ethyl 1,4-dioxaspiro[4.5]dec-6-ene-6-carboxylate
CID 11790518
1-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-one
CID 45113834
(3aR,7aS)-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 134856085
4,4-Dimethyl-2-(2-methyl-1,3-dioxolan-2-yl)cyclohex-2-en-1-one
CID 10798503
ethyl (5E)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-oxoheptanoate
CID 10850616
Methyl 8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 11287305
2-Butyl-4-(oxan-2-yloxy)cyclopent-2-en-1-one
CID 12692833
Methyl 1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 12854654
ethyl 1-(5-oxo-2H-furan-4-yl)tridecyl carbonate
CID 19019856
2-[(E)-9,9-dimethoxy-7-oxodec-1-enyl]-4-(2-methoxypropan-2-yloxy)cyclopent-2-en-1-one
CID 20287610

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)-7-methyloct-6-en-1-one?
The IUPAC name of 1-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)-7-methyloct-6-en-1-one (CID 10989560) is 1-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)-7-methyloct-6-en-1-one.
What is the SMILES notation for 1-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)-7-methyloct-6-en-1-one?
The canonical SMILES for 1-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)-7-methyloct-6-en-1-one is CC(C)=CCCCCC(=O)C1=CCCCC12OCCO2.
What is the InChIKey of 1-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)-7-methyloct-6-en-1-one?
The InChIKey is HJGOXWCIKZZMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-14(2)8-4-3-5-10-16(18)15-9-6-7-11-17(15)19-12-13-20-17/h8-9H,3-7,10-13H2,1-2H3.
What are the key properties of 1-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)-7-methyloct-6-en-1-one?
1-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)-7-methyloct-6-en-1-one has a molecular weight of 278.39 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxaspiro[4.5]dec-6-en-6-yl)-7-methyloct-6-en-1-one is sourced from PubChem (CID 10989560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).