(E)-4-(1,4-dioxaspiro[4.5]decan-3-yl)but-3-en-2-one

C12H18O3 — CID 15758947

IUPAC(E)-4-(1,4-dioxaspiro[4.5]decan-3-yl)but-3-en-2-one
SMILESCC(=O)/C=C/C1COC2(CCCCC2)O1
InChIInChI=1S/C12H18O3/c1-10(13)5-6-11-9-14-12(15-11)7-3-2-4-8-12/h5-6,11H,2-4,7-9H2,1H3/b6-5+
InChIKeyNYYVFETWCAFIJD-AATRIKPKSA-N
MW210.27 g/mol
LogP2.21
Rot. Bonds2

About (E)-4-(1,4-dioxaspiro[4.5]decan-3-yl)but-3-en-2-one

(E)-4-(1,4-dioxaspiro[4.5]decan-3-yl)but-3-en-2-one (PubChem CID 15758947) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (E)-4-(1,4-dioxaspiro[4.5]decan-3-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(1,4-dioxaspiro[4.5]decan-3-yl)but-3-en-2-one
PubChem CID15758947
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(E)-4-(1,4-dioxaspiro[4.5]decan-3-yl)but-3-en-2-one
SMILESCC(=O)/C=C/C1COC2(CCCCC2)O1
InChIInChI=1S/C12H18O3/c1-10(13)5-6-11-9-14-12(15-11)7-3-2-4-8-12/h5-6,11H,2-4,7-9H2,1H3/b6-5+
InChIKeyNYYVFETWCAFIJD-AATRIKPKSA-N
XLogP2.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-en-1-ol
CID 13182088
(3R)-1,4-dioxaspiro[4.5]decane-3-carbaldehyde
CID 10855919
(E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 11358549
(E)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid
CID 12861744
(3R)-3-(2-diethoxyphosphoryl-2-fluoroethenyl)-1,4-dioxaspiro[4.5]decane
CID 91491545
1-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-1-en-3-one
CID 71339409
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-one
CID 71352243
methyl (E)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-4-hydroxybut-2-enoate
CID 71732531
(3S)-3-ethyl-1,4-dioxaspiro[4.5]decane
CID 129156956
(Z)-1-(1-methylcyclohexyl)pent-2-ene-1,4-dione
CID 67615765
N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-N'-(2-methylpropyl)oxamide
CID 18583869
(E)-4-[(1S,2R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-3-en-2-one
CID 146180430

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1,4-dioxaspiro[4.5]decan-3-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(1,4-dioxaspiro[4.5]decan-3-yl)but-3-en-2-one (CID 15758947) is (E)-4-(1,4-dioxaspiro[4.5]decan-3-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(1,4-dioxaspiro[4.5]decan-3-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(1,4-dioxaspiro[4.5]decan-3-yl)but-3-en-2-one is CC(=O)/C=C/C1COC2(CCCCC2)O1.
What is the InChIKey of (E)-4-(1,4-dioxaspiro[4.5]decan-3-yl)but-3-en-2-one?
The InChIKey is NYYVFETWCAFIJD-AATRIKPKSA-N. The full InChI is InChI=1S/C12H18O3/c1-10(13)5-6-11-9-14-12(15-11)7-3-2-4-8-12/h5-6,11H,2-4,7-9H2,1H3/b6-5+.
What are the key properties of (E)-4-(1,4-dioxaspiro[4.5]decan-3-yl)but-3-en-2-one?
(E)-4-(1,4-dioxaspiro[4.5]decan-3-yl)but-3-en-2-one has a molecular weight of 210.27 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1,4-dioxaspiro[4.5]decan-3-yl)but-3-en-2-one is sourced from PubChem (CID 15758947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).