1-[(6S)-6-prop-2-enyl-1,4-dioxaspiro[4.5]decan-6-yl]but-3-en-1-one

C15H22O3 — CID 101140095

IUPAC1-[(6S)-6-prop-2-enyl-1,4-dioxaspiro[4.5]decan-6-yl]but-3-en-1-one
SMILESC=CCC(=O)[C@@]1(CC=C)CCCCC12OCCO2
InChIInChI=1S/C15H22O3/c1-3-7-13(16)14(8-4-2)9-5-6-10-15(14)17-11-12-18-15/h3-4H,1-2,5-12H2/t14-/m1/s1
InChIKeyTWKJCEPNLNNEJV-CQSZACIVSA-N
MW250.34 g/mol
LogP3.01
Rot. Bonds5

About 1-[(6S)-6-prop-2-enyl-1,4-dioxaspiro[4.5]decan-6-yl]but-3-en-1-one

1-[(6S)-6-prop-2-enyl-1,4-dioxaspiro[4.5]decan-6-yl]but-3-en-1-one (PubChem CID 101140095) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 1-[(6S)-6-prop-2-enyl-1,4-dioxaspiro[4.5]decan-6-yl]but-3-en-1-one.

Molecular Properties

Compound Name1-[(6S)-6-prop-2-enyl-1,4-dioxaspiro[4.5]decan-6-yl]but-3-en-1-one
PubChem CID101140095
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name1-[(6S)-6-prop-2-enyl-1,4-dioxaspiro[4.5]decan-6-yl]but-3-en-1-one
SMILESC=CCC(=O)[C@@]1(CC=C)CCCCC12OCCO2
InChIInChI=1S/C15H22O3/c1-3-7-13(16)14(8-4-2)9-5-6-10-15(14)17-11-12-18-15/h3-4H,1-2,5-12H2/t14-/m1/s1
InChIKeyTWKJCEPNLNNEJV-CQSZACIVSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-prop-2-enyl-1,4-dioxaspiro[4.5]decan-6-yl]but-3-en-1-one?
The IUPAC name of 1-[(6S)-6-prop-2-enyl-1,4-dioxaspiro[4.5]decan-6-yl]but-3-en-1-one (CID 101140095) is 1-[(6S)-6-prop-2-enyl-1,4-dioxaspiro[4.5]decan-6-yl]but-3-en-1-one.
What is the SMILES notation for 1-[(6S)-6-prop-2-enyl-1,4-dioxaspiro[4.5]decan-6-yl]but-3-en-1-one?
The canonical SMILES for 1-[(6S)-6-prop-2-enyl-1,4-dioxaspiro[4.5]decan-6-yl]but-3-en-1-one is C=CCC(=O)[C@@]1(CC=C)CCCCC12OCCO2.
What is the InChIKey of 1-[(6S)-6-prop-2-enyl-1,4-dioxaspiro[4.5]decan-6-yl]but-3-en-1-one?
The InChIKey is TWKJCEPNLNNEJV-CQSZACIVSA-N. The full InChI is InChI=1S/C15H22O3/c1-3-7-13(16)14(8-4-2)9-5-6-10-15(14)17-11-12-18-15/h3-4H,1-2,5-12H2/t14-/m1/s1.
What are the key properties of 1-[(6S)-6-prop-2-enyl-1,4-dioxaspiro[4.5]decan-6-yl]but-3-en-1-one?
1-[(6S)-6-prop-2-enyl-1,4-dioxaspiro[4.5]decan-6-yl]but-3-en-1-one has a molecular weight of 250.34 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-6-prop-2-enyl-1,4-dioxaspiro[4.5]decan-6-yl]but-3-en-1-one is sourced from PubChem (CID 101140095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).