ethyl 8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate

C16H26O4 — CID 139451395

IUPACethyl 8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCCOC(=O)C1(CC=C(C)C)CCC2(CC1)OCCO2
InChIInChI=1S/C16H26O4/c1-4-18-14(17)15(6-5-13(2)3)7-9-16(10-8-15)19-11-12-20-16/h5H,4,6-12H2,1-3H3
InChIKeyONGBBCSTJZBGOL-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.21
Rot. Bonds4

About ethyl 8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate

ethyl 8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate (PubChem CID 139451395) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is ethyl 8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nameethyl 8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
PubChem CID139451395
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Nameethyl 8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCCOC(=O)C1(CC=C(C)C)CCC2(CC1)OCCO2
InChIInChI=1S/C16H26O4/c1-4-18-14(17)15(6-5-13(2)3)7-9-16(10-8-15)19-11-12-20-16/h5H,4,6-12H2,1-3H3
InChIKeyONGBBCSTJZBGOL-UHFFFAOYSA-N
XLogP3.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate 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

lithium;alumane;ethyl 8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate;hydride;[8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanol;oxolane
CID 159996544
ethyl 8-(methoxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 121279376
ethyl 8-(3-iodopropyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 90037562
ethyl (3S)-3-(3-methylbut-2-enyl)piperidine-3-carboxylate
CID 129463338
ethyl 1-prop-2-enylcyclopropane-1-carboxylate
CID 12619317
ethyl 8-benzyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 59218761
ethyl 8-ethoxy-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 129073640
ethyl 8-methyl-1,4-dioxaspiro[4.51]hexapentacontane-8-carboxylate
CID 139462864
ethyl 8-(pyridin-4-yloxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 130300290
ethyl 8-(phenylmethoxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 58399380
ethyl 8-methyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate
CID 171935283
ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 159011584

Frequently Asked Questions

What is the IUPAC name of ethyl 8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The IUPAC name of ethyl 8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate (CID 139451395) is ethyl 8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for ethyl 8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for ethyl 8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate is CCOC(=O)C1(CC=C(C)C)CCC2(CC1)OCCO2.
What is the InChIKey of ethyl 8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The InChIKey is ONGBBCSTJZBGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-4-18-14(17)15(6-5-13(2)3)7-9-16(10-8-15)19-11-12-20-16/h5H,4,6-12H2,1-3H3.
What are the key properties of ethyl 8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
ethyl 8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate has a molecular weight of 282.38 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 139451395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).