1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(1,3-dioxolan-2-yl)ethanone

C12H16O3 — CID 91696354

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(1,3-dioxolan-2-yl)ethanone
SMILESO=C(CC1OCCO1)C1CC2C=CC1C2
InChIInChI=1S/C12H16O3/c13-11(7-12-14-3-4-15-12)10-6-8-1-2-9(10)5-8/h1-2,8-10,12H,3-7H2
InChIKeyUVOCXRUBECHVTC-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.53
Rot. Bonds3

About 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(1,3-dioxolan-2-yl)ethanone

1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(1,3-dioxolan-2-yl)ethanone (PubChem CID 91696354) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(1,3-dioxolan-2-yl)ethanone.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(1,3-dioxolan-2-yl)ethanone
PubChem CID91696354
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(1,3-dioxolan-2-yl)ethanone
SMILESO=C(CC1OCCO1)C1CC2C=CC1C2
InChIInChI=1S/C12H16O3/c13-11(7-12-14-3-4-15-12)10-6-8-1-2-9(10)5-8/h1-2,8-10,12H,3-7H2
InChIKeyUVOCXRUBECHVTC-UHFFFAOYSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3'aS,8'aS)-spiro[1,3-dioxolane-2,8'-2,3,3a,4,7,8a-hexahydroazulene]-1'-one
CID 53355320
(3'aS,5'Z,9'aS)-spiro[1,3-dioxolane-2,9'-3,3a,4,7,8,9a-hexahydro-2H-cyclopenta[8]annulene]-1'-one
CID 53355322
(3'aS,5'Z,9'aS)-5'-methylspiro[1,3-dioxolane-2,9'-3,3a,4,7,8,9a-hexahydro-2H-cyclopenta[8]annulene]-1'-one
CID 53355429
trans-(2S,3S)-2-(2-but-3-enyl-1,3-dioxolan-2-yl)-3-prop-2-enylcyclopentan-1-one
CID 101790300
5'-Methylspiro[1,3-dioxolane-2,10'-4-oxatricyclo[10.2.1.02,11]pentadec-13-ene]-3',8'-dione
CID 134975386
(3R,3aR,6aS)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4,4,6a-trimethyl-3,3a-dihydro-2H-pentalen-1-one
CID 162402217
7-Cyclopent-2-en-1-yl-1,4-dioxaspiro[4.5]decan-8-one
CID 289533
(3'aS,6'Z,9'aR)-spiro[1,3-dioxolane-2,4'-2,3a,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulene]-3'-one
CID 53355321
(3'aS,8'aS)-spiro[1,3-dioxolane-2,8'-2,3,3a,6,7,8a-hexahydroazulene]-1'-one
CID 53355428
2-Tetrahydrofuranyl 5-norbornen-2-carboxylate
CID 21922319
1,3-Dioxolan-4-ylmethyl 5-(2-bicyclo[2.2.1]hept-5-enyl)pentanoate
CID 22713060
(1,3-Dioxolan-4-yl)methyl 5-norbornene-2-carboxylate
CID 22713062

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(1,3-dioxolan-2-yl)ethanone?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(1,3-dioxolan-2-yl)ethanone (CID 91696354) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(1,3-dioxolan-2-yl)ethanone.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(1,3-dioxolan-2-yl)ethanone?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(1,3-dioxolan-2-yl)ethanone is O=C(CC1OCCO1)C1CC2C=CC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(1,3-dioxolan-2-yl)ethanone?
The InChIKey is UVOCXRUBECHVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c13-11(7-12-14-3-4-15-12)10-6-8-1-2-9(10)5-8/h1-2,8-10,12H,3-7H2.
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(1,3-dioxolan-2-yl)ethanone?
1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(1,3-dioxolan-2-yl)ethanone has a molecular weight of 208.26 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enyl)-2-(1,3-dioxolan-2-yl)ethanone is sourced from PubChem (CID 91696354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).