tert-butyl 4-spiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-2-ene]-3'-ylbutanoate

C19H30O4 — CID 134954880

IUPACtert-butyl 4-spiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-2-ene]-3'-ylbutanoate
SMILESCC(C)(C)OC(=O)CCCC1=CC2CC(C1)CC1(C2)OCCO1
InChIInChI=1S/C19H30O4/c1-18(2,3)23-17(20)6-4-5-14-9-15-11-16(10-14)13-19(12-15)21-7-8-22-19/h9,15-16H,4-8,10-13H2,1-3H3
InChIKeyPXSSUENHSWJUNG-UHFFFAOYSA-N
MW322.44 g/mol
LogP3.99
Rot. Bonds4

About tert-butyl 4-spiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-2-ene]-3'-ylbutanoate

tert-butyl 4-spiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-2-ene]-3'-ylbutanoate (PubChem CID 134954880) has the molecular formula C19H30O4 and a molecular weight of 322.44 g/mol. Its IUPAC name is tert-butyl 4-spiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-2-ene]-3'-ylbutanoate.

Molecular Properties

Compound Nametert-butyl 4-spiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-2-ene]-3'-ylbutanoate
PubChem CID134954880
Molecular FormulaC19H30O4
Molecular Weight322.44 g/mol
Exact Mass322.21
IUPAC Nametert-butyl 4-spiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-2-ene]-3'-ylbutanoate
SMILESCC(C)(C)OC(=O)CCCC1=CC2CC(C1)CC1(C2)OCCO1
InChIInChI=1S/C19H30O4/c1-18(2,3)23-17(20)6-4-5-14-9-15-11-16(10-14)13-19(12-15)21-7-8-22-19/h9,15-16H,4-8,10-13H2,1-3H3
InChIKeyPXSSUENHSWJUNG-UHFFFAOYSA-N
XLogP3.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 4-spiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-2-ene]-3'-ylbutanoate 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

methyl (1S,5S,6R,8aS)-1,5,6-trimethyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 11595487
Methyl 3'-ethyl-9'-oxospiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate
CID 21592645
methyl (9'Z)-3'-ethyl-9'-ethylidenespiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate
CID 21592646
Methyl 3'-methylspiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate
CID 21632007
(3'S,3'aR,4'R,4'aR,9'aS)-3',4'-dimethylspiro[1,3-dioxolane-2,6'-3,3a,4,4a,5,7,8,9a-octahydrobenzo[f][2]benzofuran]-1'-one
CID 59975408
Tert-butyl 1-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)cyclopropane-1-carboxylate
CID 90298828
10-[2-[10-(3-Butylheptanoyloxy)decyl]-4-[4-(cyclohexen-1-yl)butyl]-1,3-dioxolan-2-yl]decyl 3-butylheptanoate
CID 123310377
9-[4-[2-(Cyclohexen-1-yl)ethyl]-2-[9-(3-pentyloctanoyloxy)nonyl]-1,3-dioxolan-2-yl]nonyl 3-pentyloctanoate
CID 123511021
8-[4-[4-(Cyclohexen-1-yl)butyl]-2-[8-(3-pentyloctanoyloxy)octyl]-1,3-dioxolan-2-yl]octyl 3-pentyloctanoate
CID 123620759
methyl (9'Z)-9'-ethylidene-3'-methylspiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate
CID 140402353
Methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylbutanoate
CID 141491534
Methyl 2-[4-[2-(1,3-dioxolan-2-yl)propyl]cyclohex-3-en-1-yl]acetate
CID 155166914

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-spiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-2-ene]-3'-ylbutanoate?
The IUPAC name of tert-butyl 4-spiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-2-ene]-3'-ylbutanoate (CID 134954880) is tert-butyl 4-spiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-2-ene]-3'-ylbutanoate.
What is the SMILES notation for tert-butyl 4-spiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-2-ene]-3'-ylbutanoate?
The canonical SMILES for tert-butyl 4-spiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-2-ene]-3'-ylbutanoate is CC(C)(C)OC(=O)CCCC1=CC2CC(C1)CC1(C2)OCCO1.
What is the InChIKey of tert-butyl 4-spiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-2-ene]-3'-ylbutanoate?
The InChIKey is PXSSUENHSWJUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-18(2,3)23-17(20)6-4-5-14-9-15-11-16(10-14)13-19(12-15)21-7-8-22-19/h9,15-16H,4-8,10-13H2,1-3H3.
What are the key properties of tert-butyl 4-spiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-2-ene]-3'-ylbutanoate?
tert-butyl 4-spiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-2-ene]-3'-ylbutanoate has a molecular weight of 322.44 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-spiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-2-ene]-3'-ylbutanoate is sourced from PubChem (CID 134954880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).