(3Z)-3-[(Z)-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-en-2-ylidene]oxolan-2-one

C16H20O4 — CID 23650731

IUPAC(3Z)-3-[(Z)-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-en-2-ylidene]oxolan-2-one
SMILESCC(/C=C\C1=CCC2(CC1)OCCO2)=C1\CCOC1=O
InChIInChI=1S/C16H20O4/c1-12(14-6-9-18-15(14)17)2-3-13-4-7-16(8-5-13)19-10-11-20-16/h2-4H,5-11H2,1H3/b3-2-,14-12-
InChIKeyDDLUNBOKJNCSNV-SYJYLZRKSA-N
MW276.33 g/mol
LogP2.66
Rot. Bonds2

About (3Z)-3-[(Z)-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-en-2-ylidene]oxolan-2-one

(3Z)-3-[(Z)-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-en-2-ylidene]oxolan-2-one (PubChem CID 23650731) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is (3Z)-3-[(Z)-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-en-2-ylidene]oxolan-2-one.

Molecular Properties

Compound Name(3Z)-3-[(Z)-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-en-2-ylidene]oxolan-2-one
PubChem CID23650731
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name(3Z)-3-[(Z)-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-en-2-ylidene]oxolan-2-one
SMILESCC(/C=C\C1=CCC2(CC1)OCCO2)=C1\CCOC1=O
InChIInChI=1S/C16H20O4/c1-12(14-6-9-18-15(14)17)2-3-13-4-7-16(8-5-13)19-10-11-20-16/h2-4H,5-11H2,1H3/b3-2-,14-12-
InChIKeyDDLUNBOKJNCSNV-SYJYLZRKSA-N
XLogP2.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(E)-Methyl 3-(1,4-dioxaspiro[4.5]dec-7-en-7-yl)acrylate
CID 16100355
(3Z)-3-[4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-yn-2-ylidene]oxolan-2-one
CID 23650729
ethyl (2E,4Z)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-methylpenta-2,4-dienoate
CID 57380609
methyl (E)-3-(7-butyl-1,4-dioxaspiro[4.5]dec-6-en-6-yl)acrylate
CID 139030402
methyl (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)prop-2-enoate
CID 16100360
(E)-Methyl3-(1,4-dioxaspiro[4.5]dec-7-en-7-yl)acrylate
CID 53667001
[(Z,2R)-5-oxohex-3-en-2-yl] (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-7-yl)prop-2-enoate
CID 57713079
[(2S)-pent-3-yn-2-yl] (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)prop-2-enoate
CID 59975384
[(2R)-but-3-en-2-yl] (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-7-yl)prop-2-enoate
CID 66791668
[(2R)-butan-2-yl] (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-7-yl)prop-2-enoate
CID 70859665
ethyl (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)prop-2-enoate
CID 92039214
ethyl (2E)-2-[(7Z)-7-(2-methylbutylidene)-1,4-dioxaspiro[4.5]decan-8-ylidene]propanoate
CID 177018458

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(Z)-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-en-2-ylidene]oxolan-2-one?
The IUPAC name of (3Z)-3-[(Z)-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-en-2-ylidene]oxolan-2-one (CID 23650731) is (3Z)-3-[(Z)-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-en-2-ylidene]oxolan-2-one.
What is the SMILES notation for (3Z)-3-[(Z)-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-en-2-ylidene]oxolan-2-one?
The canonical SMILES for (3Z)-3-[(Z)-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-en-2-ylidene]oxolan-2-one is CC(/C=C\C1=CCC2(CC1)OCCO2)=C1\CCOC1=O.
What is the InChIKey of (3Z)-3-[(Z)-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-en-2-ylidene]oxolan-2-one?
The InChIKey is DDLUNBOKJNCSNV-SYJYLZRKSA-N. The full InChI is InChI=1S/C16H20O4/c1-12(14-6-9-18-15(14)17)2-3-13-4-7-16(8-5-13)19-10-11-20-16/h2-4H,5-11H2,1H3/b3-2-,14-12-.
What are the key properties of (3Z)-3-[(Z)-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-en-2-ylidene]oxolan-2-one?
(3Z)-3-[(Z)-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-en-2-ylidene]oxolan-2-one has a molecular weight of 276.33 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(Z)-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-en-2-ylidene]oxolan-2-one is sourced from PubChem (CID 23650731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).