[(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] acetate

C14H22O4 — CID 102479753

IUPAC[(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] acetate
SMILESC=CC[C@H](OC(C)=O)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C14H22O4/c1-3-7-12(17-11(2)15)13-10-16-14(18-13)8-5-4-6-9-14/h3,12-13H,1,4-10H2,2H3/t12-,13+/m0/s1
InChIKeyPAIDNWRGCOHLBK-QWHCGFSZSA-N
MW254.33 g/mol
LogP2.57
Rot. Bonds4

About [(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] acetate

[(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] acetate (PubChem CID 102479753) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is [(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] acetate
PubChem CID102479753
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name[(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] acetate
SMILESC=CC[C@H](OC(C)=O)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C14H22O4/c1-3-7-12(17-11(2)15)13-10-16-14(18-13)8-5-4-6-9-14/h3,12-13H,1,4-10H2,2H3/t12-,13+/m0/s1
InChIKeyPAIDNWRGCOHLBK-QWHCGFSZSA-N
XLogP2.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] 4-nitrobenzoate
CID 134845532
1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-en-1-ol
CID 13483391
tert-butyl-[(1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enoxy]-diphenylsilane
CID 11597593
1-cyclohexylbut-3-enyl acetate
CID 11481011
tert-butyl (3R)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-enoate
CID 101403885
methyl (E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-enoate
CID 139210725
methyl (5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)-3-methylidenepentanoate
CID 139210733
methyl (E)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-4-hydroxybut-2-enoate
CID 71732531
1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexyl benzoate
CID 139247490
[(2S,3S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methyl-1-oxohex-5-en-3-yl] benzoate
CID 53495956
(3S)-3-[(2R)-1-phenylmethoxypent-4-en-2-yl]-1,4-dioxaspiro[4.5]decane
CID 71477674
ethyl (E,3R)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]non-4-enoate
CID 24807006

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] acetate?
The IUPAC name of [(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] acetate (CID 102479753) is [(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] acetate.
What is the SMILES notation for [(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] acetate?
The canonical SMILES for [(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] acetate is C=CC[C@H](OC(C)=O)[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of [(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] acetate?
The InChIKey is PAIDNWRGCOHLBK-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H22O4/c1-3-7-12(17-11(2)15)13-10-16-14(18-13)8-5-4-6-9-14/h3,12-13H,1,4-10H2,2H3/t12-,13+/m0/s1.
What are the key properties of [(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] acetate?
[(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] acetate has a molecular weight of 254.33 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] acetate is sourced from PubChem (CID 102479753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).