5-(1,4-dioxaspiro[4.5]decan-8-yl)hepta-1,6-dien-3-one

C15H22O3 — CID 58562831

IUPAC5-(1,4-dioxaspiro[4.5]decan-8-yl)hepta-1,6-dien-3-one
SMILESC=CC(=O)CC(C=C)C1CCC2(CC1)OCCO2
InChIInChI=1S/C15H22O3/c1-3-12(11-14(16)4-2)13-5-7-15(8-6-13)17-9-10-18-15/h3-4,12-13H,1-2,5-11H2
InChIKeyRYEYBCCNQZDLJT-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.87
Rot. Bonds5

About 5-(1,4-dioxaspiro[4.5]decan-8-yl)hepta-1,6-dien-3-one

5-(1,4-dioxaspiro[4.5]decan-8-yl)hepta-1,6-dien-3-one (PubChem CID 58562831) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 5-(1,4-dioxaspiro[4.5]decan-8-yl)hepta-1,6-dien-3-one.

Molecular Properties

Compound Name5-(1,4-dioxaspiro[4.5]decan-8-yl)hepta-1,6-dien-3-one
PubChem CID58562831
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name5-(1,4-dioxaspiro[4.5]decan-8-yl)hepta-1,6-dien-3-one
SMILESC=CC(=O)CC(C=C)C1CCC2(CC1)OCCO2
InChIInChI=1S/C15H22O3/c1-3-12(11-14(16)4-2)13-5-7-15(8-6-13)17-9-10-18-15/h3-4,12-13H,1-2,5-11H2
InChIKeyRYEYBCCNQZDLJT-UHFFFAOYSA-N
XLogP2.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,4-dioxaspiro[4.5]decane-8-carbonyl chloride
CID 53440507
8-prop-2-enyl-1,4-dioxaspiro[4.5]decane
CID 130067842
2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-N-propan-2-ylacetamide
CID 43567769
1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-prop-2-enylurea
CID 130752274
2-(1,4-dioxaspiro[4.5]decan-8-yl)-N-prop-2-enylacetamide
CID 102852267
2-(1,4-dioxaspiro[4.5]decan-8-yl)-N-propan-2-ylacetamide
CID 102852256
pentan-3-yl 1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 10777478
8-(cyclopropylmethyl)-1,4-dioxaspiro[4.5]decane
CID 58749727
N-but-3-en-2-yl-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine
CID 79120318
1-cyclopropyl-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)ethanol
CID 55172935
2-(1,4-dioxaspiro[4.5]decan-8-yl)-1-pyrrolidin-1-ylethanone
CID 102852261
5-hydroxyhepta-1,6-dien-3-one
CID 157461743

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dioxaspiro[4.5]decan-8-yl)hepta-1,6-dien-3-one?
The IUPAC name of 5-(1,4-dioxaspiro[4.5]decan-8-yl)hepta-1,6-dien-3-one (CID 58562831) is 5-(1,4-dioxaspiro[4.5]decan-8-yl)hepta-1,6-dien-3-one.
What is the SMILES notation for 5-(1,4-dioxaspiro[4.5]decan-8-yl)hepta-1,6-dien-3-one?
The canonical SMILES for 5-(1,4-dioxaspiro[4.5]decan-8-yl)hepta-1,6-dien-3-one is C=CC(=O)CC(C=C)C1CCC2(CC1)OCCO2.
What is the InChIKey of 5-(1,4-dioxaspiro[4.5]decan-8-yl)hepta-1,6-dien-3-one?
The InChIKey is RYEYBCCNQZDLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-3-12(11-14(16)4-2)13-5-7-15(8-6-13)17-9-10-18-15/h3-4,12-13H,1-2,5-11H2.
What are the key properties of 5-(1,4-dioxaspiro[4.5]decan-8-yl)hepta-1,6-dien-3-one?
5-(1,4-dioxaspiro[4.5]decan-8-yl)hepta-1,6-dien-3-one has a molecular weight of 250.34 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-dioxaspiro[4.5]decan-8-yl)hepta-1,6-dien-3-one is sourced from PubChem (CID 58562831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).