(4-methoxy-3-oxospiro[5.5]undec-4-en-2-yl) 2,2-dimethylpropanoate

C17H26O4 — CID 10447163

IUPAC(4-methoxy-3-oxospiro[5.5]undec-4-en-2-yl) 2,2-dimethylpropanoate
SMILESCOC1=CC2(CCCCC2)CC(OC(=O)C(C)(C)C)C1=O
InChIInChI=1S/C17H26O4/c1-16(2,3)15(19)21-13-11-17(8-6-5-7-9-17)10-12(20-4)14(13)18/h10,13H,5-9,11H2,1-4H3
InChIKeyJQEUHTJMJRCJNO-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.40
Rot. Bonds2

About (4-methoxy-3-oxospiro[5.5]undec-4-en-2-yl) 2,2-dimethylpropanoate

(4-methoxy-3-oxospiro[5.5]undec-4-en-2-yl) 2,2-dimethylpropanoate (PubChem CID 10447163) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is (4-methoxy-3-oxospiro[5.5]undec-4-en-2-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(4-methoxy-3-oxospiro[5.5]undec-4-en-2-yl) 2,2-dimethylpropanoate
PubChem CID10447163
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name(4-methoxy-3-oxospiro[5.5]undec-4-en-2-yl) 2,2-dimethylpropanoate
SMILESCOC1=CC2(CCCCC2)CC(OC(=O)C(C)(C)C)C1=O
InChIInChI=1S/C17H26O4/c1-16(2,3)15(19)21-13-11-17(8-6-5-7-9-17)10-12(20-4)14(13)18/h10,13H,5-9,11H2,1-4H3
InChIKeyJQEUHTJMJRCJNO-UHFFFAOYSA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-methoxy-3-oxospiro[5.5]undec-4-en-2-yl) 2,2-dimethylpropanoate 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

2-[(3Z,7E)-11,17-diacetyloxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,16-trienyl]propyl acetate
CID 5468604
[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hexadecanoyloxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dien-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] hexadecanoate
CID 171119340
Ethyl (4-ethoxalyl-4-vinyl-1-cyclohexenyl)oxo-acetate
CID 12129274
Methyl (4-vinyl-4-ethoxalyl-1-cyclohexenyl)oxo-acetate
CID 129739907
beta-Damascone acetate
CID 129853518
2-Methyl-4h-pyran-4-one-3-yl adamantan-1-ylacetate
CID 137700975
(6-Methoxy-1,4a-dimethyl-5,8-dioxo-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl acetate
CID 266925
2-[(8Z,12Z)-5,17-diacetoxy-4,8,12,15-tetramethyl-16-oxo-18-bicyclo[13.3.0]octadeca-8,12,17-trienyl]propyl acetate
CID 6477484
(4,8a-Dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) 3,3-dimethylbutanoate
CID 10661340
methyl (1S,4aS,10aR)-6-methoxy-1,4a-dimethyl-5,8-dioxo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 14658271
trans-6-[5-(4-Acetoxycyclohexyl)pentyl]-2,3-dimethoxy-5-methyl-1,4-benzoquinone
CID 13910191
cis-6-[6-(4-Acetoxycyclohexyl)hexyl]-2,3-dimethoxy-5-methyl-1,4-benzoquinone
CID 14822011

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-3-oxospiro[5.5]undec-4-en-2-yl) 2,2-dimethylpropanoate?
The IUPAC name of (4-methoxy-3-oxospiro[5.5]undec-4-en-2-yl) 2,2-dimethylpropanoate (CID 10447163) is (4-methoxy-3-oxospiro[5.5]undec-4-en-2-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (4-methoxy-3-oxospiro[5.5]undec-4-en-2-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (4-methoxy-3-oxospiro[5.5]undec-4-en-2-yl) 2,2-dimethylpropanoate is COC1=CC2(CCCCC2)CC(OC(=O)C(C)(C)C)C1=O.
What is the InChIKey of (4-methoxy-3-oxospiro[5.5]undec-4-en-2-yl) 2,2-dimethylpropanoate?
The InChIKey is JQEUHTJMJRCJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-16(2,3)15(19)21-13-11-17(8-6-5-7-9-17)10-12(20-4)14(13)18/h10,13H,5-9,11H2,1-4H3.
What are the key properties of (4-methoxy-3-oxospiro[5.5]undec-4-en-2-yl) 2,2-dimethylpropanoate?
(4-methoxy-3-oxospiro[5.5]undec-4-en-2-yl) 2,2-dimethylpropanoate has a molecular weight of 294.39 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-3-oxospiro[5.5]undec-4-en-2-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 10447163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).