(2,2-dimethyl-1,3-dioxolan-4-yl) 1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C14H20O4 — CID 172831859

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl) 1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(C)OCC(OC(=O)C2CC3C=CC2(C)C3)O1
InChIInChI=1S/C14H20O4/c1-13(2)16-8-11(18-13)17-12(15)10-6-9-4-5-14(10,3)7-9/h4-5,9-11H,6-8H2,1-3H3
InChIKeyVPSFBCYKIRRHHT-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.24
Rot. Bonds2

About (2,2-dimethyl-1,3-dioxolan-4-yl) 1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

(2,2-dimethyl-1,3-dioxolan-4-yl) 1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 172831859) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl) 1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl) 1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID172831859
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl) 1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(C)OCC(OC(=O)C2CC3C=CC2(C)C3)O1
InChIInChI=1S/C14H20O4/c1-13(2)16-8-11(18-13)17-12(15)10-6-9-4-5-14(10,3)7-9/h4-5,9-11H,6-8H2,1-3H3
InChIKeyVPSFBCYKIRRHHT-UHFFFAOYSA-N
XLogP2.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,5R,6R,7S)-5-propan-2-yloxy-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 155522202
Ethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21922344
ethyl 2-[(1R,5R,6S)-6-(1,3-dioxolan-2-yl)-5,6-dimethylcyclohex-2-en-1-yl]acetate
CID 44603759
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134855447
[(1R,2S,3S,6R,7S)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl] acetate
CID 139057955
(3R,3aR,6aS)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4,4,6a-trimethyl-3,3a-dihydro-2H-pentalen-1-one
CID 162402217
Spiro(6-t-butyl-2-methyl-1,3-dioxan-4-one)5.2'(bicyclo[2.2.1]hept-5'-ene)
CID 548768
Spiro-2'(bicyclo[2.2.1]hept-5-ene)-5-(1,3-dioxan-4-one), 2-t-butyl-6-methyl-, (2R,6R)-
CID 548809
1-Methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 4,4-dimethyl-2-oxotetrahydrofuran-3-yl ester
CID 556688
[(1S,2R,3R,6S,7R)-5-oxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-yl] acetate
CID 10536337
methyl (1R,2R,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11747115
1-(Bicyclo[2.2.1]hept-5-en-2-yl)-2-(1,3-dioxolan-2-yl)ethanone
CID 91696354

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl) 1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl) 1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 172831859) is (2,2-dimethyl-1,3-dioxolan-4-yl) 1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl) 1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl) 1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is CC1(C)OCC(OC(=O)C2CC3C=CC2(C)C3)O1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl) 1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is VPSFBCYKIRRHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-13(2)16-8-11(18-13)17-12(15)10-6-9-4-5-14(10,3)7-9/h4-5,9-11H,6-8H2,1-3H3.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl) 1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
(2,2-dimethyl-1,3-dioxolan-4-yl) 1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxolan-4-yl) 1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 172831859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).