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

C16H18O4 — CID 23650729

IUPAC(3Z)-3-[4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-yn-2-ylidene]oxolan-2-one
SMILESC/C(C#CC1=CCC2(CC1)OCCO2)=C1\CCOC1=O
InChIInChI=1S/C16H18O4/c1-12(14-6-9-18-15(14)17)2-3-13-4-7-16(8-5-13)19-10-11-20-16/h4H,5-11H2,1H3/b14-12-
InChIKeyMFAYQUCDTNXLPF-OWBHPGMISA-N
MW274.32 g/mol
LogP2.11
Rot. Bonds

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

(3Z)-3-[4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-yn-2-ylidene]oxolan-2-one (PubChem CID 23650729) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is (3Z)-3-[4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-yn-2-ylidene]oxolan-2-one.

Molecular Properties

Compound Name(3Z)-3-[4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-yn-2-ylidene]oxolan-2-one
PubChem CID23650729
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name(3Z)-3-[4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-yn-2-ylidene]oxolan-2-one
SMILESC/C(C#CC1=CCC2(CC1)OCCO2)=C1\CCOC1=O
InChIInChI=1S/C16H18O4/c1-12(14-6-9-18-15(14)17)2-3-13-4-7-16(8-5-13)19-10-11-20-16/h4H,5-11H2,1H3/b14-12-
InChIKeyMFAYQUCDTNXLPF-OWBHPGMISA-N
XLogP2.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-methylpent-2-en-4-ynoate
CID 135019476
[(2S)-pent-3-yn-2-yl] (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)prop-2-enoate
CID 59975384
(3E)-5-methyl-3-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]oxolan-2-one
CID 10680743
pent-3-yn-2-yl (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)prop-2-enoate
CID 20709373
(2E,6E)-3,7-dimethyl-9-(2-prop-1-en-2-yl-1,3-dioxolan-2-yl)nona-2,6-dienoate
CID 21242332
(3Z)-3-[(Z)-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-en-2-ylidene]oxolan-2-one
CID 23650731

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-yn-2-ylidene]oxolan-2-one?
The IUPAC name of (3Z)-3-[4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-yn-2-ylidene]oxolan-2-one (CID 23650729) is (3Z)-3-[4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-yn-2-ylidene]oxolan-2-one.
What is the SMILES notation for (3Z)-3-[4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-yn-2-ylidene]oxolan-2-one?
The canonical SMILES for (3Z)-3-[4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-yn-2-ylidene]oxolan-2-one is C/C(C#CC1=CCC2(CC1)OCCO2)=C1\CCOC1=O.
What is the InChIKey of (3Z)-3-[4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-yn-2-ylidene]oxolan-2-one?
The InChIKey is MFAYQUCDTNXLPF-OWBHPGMISA-N. The full InChI is InChI=1S/C16H18O4/c1-12(14-6-9-18-15(14)17)2-3-13-4-7-16(8-5-13)19-10-11-20-16/h4H,5-11H2,1H3/b14-12-.
What are the key properties of (3Z)-3-[4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-yn-2-ylidene]oxolan-2-one?
(3Z)-3-[4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-yn-2-ylidene]oxolan-2-one has a molecular weight of 274.32 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-yn-2-ylidene]oxolan-2-one is sourced from PubChem (CID 23650729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).