(E)-4-(1,4-dioxaspiro[4.5]decan-6-yl)-3-methylpent-3-en-2-one

C14H22O3 — CID 59934921

IUPAC(E)-4-(1,4-dioxaspiro[4.5]decan-6-yl)-3-methylpent-3-en-2-one
SMILESCC(=O)/C(C)=C(\C)C1CCCCC12OCCO2
InChIInChI=1S/C14H22O3/c1-10(12(3)15)11(2)13-6-4-5-7-14(13)16-8-9-17-14/h13H,4-9H2,1-3H3/b11-10+
InChIKeyNDFSIGBWMAMSER-ZHACJKMWSA-N
MW238.33 g/mol
LogP2.85
Rot. Bonds2

About (E)-4-(1,4-dioxaspiro[4.5]decan-6-yl)-3-methylpent-3-en-2-one

(E)-4-(1,4-dioxaspiro[4.5]decan-6-yl)-3-methylpent-3-en-2-one (PubChem CID 59934921) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (E)-4-(1,4-dioxaspiro[4.5]decan-6-yl)-3-methylpent-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(1,4-dioxaspiro[4.5]decan-6-yl)-3-methylpent-3-en-2-one
PubChem CID59934921
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(E)-4-(1,4-dioxaspiro[4.5]decan-6-yl)-3-methylpent-3-en-2-one
SMILESCC(=O)/C(C)=C(\C)C1CCCCC12OCCO2
InChIInChI=1S/C14H22O3/c1-10(12(3)15)11(2)13-6-4-5-7-14(13)16-8-9-17-14/h13H,4-9H2,1-3H3/b11-10+
InChIKeyNDFSIGBWMAMSER-ZHACJKMWSA-N
XLogP2.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.85
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-(1,4-dioxaspiro[4.5]decan-6-yl)-3-methylpent-3-en-2-one?
The IUPAC name of (E)-4-(1,4-dioxaspiro[4.5]decan-6-yl)-3-methylpent-3-en-2-one (CID 59934921) is (E)-4-(1,4-dioxaspiro[4.5]decan-6-yl)-3-methylpent-3-en-2-one.
What is the SMILES notation for (E)-4-(1,4-dioxaspiro[4.5]decan-6-yl)-3-methylpent-3-en-2-one?
The canonical SMILES for (E)-4-(1,4-dioxaspiro[4.5]decan-6-yl)-3-methylpent-3-en-2-one is CC(=O)/C(C)=C(\C)C1CCCCC12OCCO2.
What is the InChIKey of (E)-4-(1,4-dioxaspiro[4.5]decan-6-yl)-3-methylpent-3-en-2-one?
The InChIKey is NDFSIGBWMAMSER-ZHACJKMWSA-N. The full InChI is InChI=1S/C14H22O3/c1-10(12(3)15)11(2)13-6-4-5-7-14(13)16-8-9-17-14/h13H,4-9H2,1-3H3/b11-10+.
What are the key properties of (E)-4-(1,4-dioxaspiro[4.5]decan-6-yl)-3-methylpent-3-en-2-one?
(E)-4-(1,4-dioxaspiro[4.5]decan-6-yl)-3-methylpent-3-en-2-one has a molecular weight of 238.33 g/mol, XLogP of 2.85, 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-6-yl)-3-methylpent-3-en-2-one is sourced from PubChem (CID 59934921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).