1-[(9S)-9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-9-yl]but-3-en-1-one

C14H20O3 — CID 101140092

IUPAC1-[(9S)-9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-9-yl]but-3-en-1-one
SMILESC=CCC(=O)[C@@]1(CC=C)CCCC12OCCO2
InChIInChI=1S/C14H20O3/c1-3-6-12(15)13(7-4-2)8-5-9-14(13)16-10-11-17-14/h3-4H,1-2,5-11H2/t13-/m1/s1
InChIKeyDRBVFUYOUYXSJT-CYBMUJFWSA-N
MW236.31 g/mol
LogP2.62
Rot. Bonds5

About 1-[(9S)-9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-9-yl]but-3-en-1-one

1-[(9S)-9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-9-yl]but-3-en-1-one (PubChem CID 101140092) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-[(9S)-9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-9-yl]but-3-en-1-one.

Molecular Properties

Compound Name1-[(9S)-9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-9-yl]but-3-en-1-one
PubChem CID101140092
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name1-[(9S)-9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-9-yl]but-3-en-1-one
SMILESC=CCC(=O)[C@@]1(CC=C)CCCC12OCCO2
InChIInChI=1S/C14H20O3/c1-3-6-12(15)13(7-4-2)8-5-9-14(13)16-10-11-17-14/h3-4H,1-2,5-11H2/t13-/m1/s1
InChIKeyDRBVFUYOUYXSJT-CYBMUJFWSA-N
XLogP2.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.62
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-[(9S)-9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-9-yl]but-3-en-1-one?
The IUPAC name of 1-[(9S)-9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-9-yl]but-3-en-1-one (CID 101140092) is 1-[(9S)-9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-9-yl]but-3-en-1-one.
What is the SMILES notation for 1-[(9S)-9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-9-yl]but-3-en-1-one?
The canonical SMILES for 1-[(9S)-9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-9-yl]but-3-en-1-one is C=CCC(=O)[C@@]1(CC=C)CCCC12OCCO2.
What is the InChIKey of 1-[(9S)-9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-9-yl]but-3-en-1-one?
The InChIKey is DRBVFUYOUYXSJT-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H20O3/c1-3-6-12(15)13(7-4-2)8-5-9-14(13)16-10-11-17-14/h3-4H,1-2,5-11H2/t13-/m1/s1.
What are the key properties of 1-[(9S)-9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-9-yl]but-3-en-1-one?
1-[(9S)-9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-9-yl]but-3-en-1-one has a molecular weight of 236.31 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9S)-9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-9-yl]but-3-en-1-one is sourced from PubChem (CID 101140092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).