2-(1,4-dioxaspiro[4.7]dodecan-3-yl)propan-2-yl 2-methylprop-2-enoate

C17H28O4 — CID 167189874

IUPAC2-(1,4-dioxaspiro[4.7]dodecan-3-yl)propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)C1COC2(CCCCCCC2)O1
InChIInChI=1S/C17H28O4/c1-13(2)15(18)21-16(3,4)14-12-19-17(20-14)10-8-6-5-7-9-11-17/h14H,1,5-12H2,2-4H3
InChIKeyOLRFBUDRWRGORE-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.74
Rot. Bonds3

About 2-(1,4-dioxaspiro[4.7]dodecan-3-yl)propan-2-yl 2-methylprop-2-enoate

2-(1,4-dioxaspiro[4.7]dodecan-3-yl)propan-2-yl 2-methylprop-2-enoate (PubChem CID 167189874) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 2-(1,4-dioxaspiro[4.7]dodecan-3-yl)propan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(1,4-dioxaspiro[4.7]dodecan-3-yl)propan-2-yl 2-methylprop-2-enoate
PubChem CID167189874
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name2-(1,4-dioxaspiro[4.7]dodecan-3-yl)propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)C1COC2(CCCCCCC2)O1
InChIInChI=1S/C17H28O4/c1-13(2)15(18)21-16(3,4)14-12-19-17(20-14)10-8-6-5-7-9-11-17/h14H,1,5-12H2,2-4H3
InChIKeyOLRFBUDRWRGORE-UHFFFAOYSA-N
XLogP3.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1,4-dioxaspiro[4.7]dodecan-3-yl)propan-2-yl 2-methylprop-2-enoate 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-cycloheptylpropan-2-yl 2-methylprop-2-enoate
CID 139975270
1,1-dicyclohexylethyl 2-methylprop-2-enoate
CID 22090694
[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4-dioxaspiro[4.5]decan-3-yl]methyl 2-methylprop-2-enoate
CID 140908401
2-cyclopentylpropan-2-yl 2-methylprop-2-enoate
CID 59130085
CID 177499786
CID 177499786
tert-butyl (3R)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pent-4-enoate
CID 101403885
2-(3,3-difluorocyclopentyl)propan-2-yl 2-methylprop-2-enoate
CID 155355016
tert-butyl (3S)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,3,4,7-tetrahydroazepine-1-carboxylate
CID 102134510
1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895
cyclobutane;2-methylprop-2-eneperoxoic acid
CID 174582061
(2,2-dimethyl-1,3-dioxan-5-yl) 2-methylprop-2-enoate
CID 54028035
8-(2-hydroperoxypropan-2-yl)-6,7,10-trioxaspiro[4.5]decane
CID 134896179

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxaspiro[4.7]dodecan-3-yl)propan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 2-(1,4-dioxaspiro[4.7]dodecan-3-yl)propan-2-yl 2-methylprop-2-enoate (CID 167189874) is 2-(1,4-dioxaspiro[4.7]dodecan-3-yl)propan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(1,4-dioxaspiro[4.7]dodecan-3-yl)propan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 2-(1,4-dioxaspiro[4.7]dodecan-3-yl)propan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(C)C1COC2(CCCCCCC2)O1.
What is the InChIKey of 2-(1,4-dioxaspiro[4.7]dodecan-3-yl)propan-2-yl 2-methylprop-2-enoate?
The InChIKey is OLRFBUDRWRGORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-13(2)15(18)21-16(3,4)14-12-19-17(20-14)10-8-6-5-7-9-11-17/h14H,1,5-12H2,2-4H3.
What are the key properties of 2-(1,4-dioxaspiro[4.7]dodecan-3-yl)propan-2-yl 2-methylprop-2-enoate?
2-(1,4-dioxaspiro[4.7]dodecan-3-yl)propan-2-yl 2-methylprop-2-enoate has a molecular weight of 296.41 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxaspiro[4.7]dodecan-3-yl)propan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 167189874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).