1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-enyl acetate

C12H16O2 — CID 102246817

IUPAC1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-enyl acetate
SMILESC=CC(OC(C)=O)[C@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C12H16O2/c1-3-12(14-8(2)13)11-7-9-4-5-10(11)6-9/h3-5,9-12H,1,6-7H2,2H3/t9-,10+,11-,12?/m0/s1
InChIKeyWBNKVOFPOZKPFU-PSIUFMSWSA-N
MW192.26 g/mol
LogP2.32
Rot. Bonds3

About 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-enyl acetate

1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-enyl acetate (PubChem CID 102246817) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-enyl acetate.

Molecular Properties

Compound Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-enyl acetate
PubChem CID102246817
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-enyl acetate
SMILESC=CC(OC(C)=O)[C@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C12H16O2/c1-3-12(14-8(2)13)11-7-9-4-5-10(11)6-9/h3-5,9-12H,1,6-7H2,2H3/t9-,10+,11-,12?/m0/s1
InChIKeyWBNKVOFPOZKPFU-PSIUFMSWSA-N
XLogP2.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Norbornene-2-methylolacrylate
CID 69810535
Vetivert acetate
CID 8347
Ethyl 3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15904484
2-Propenoic acid, 3a,4,7,7a-tetrahydro-4,7-methano-1H-indenyl ester
CID 39850
Bicyclo(2.2.1)hept-5-ene-2-methanol, 2-acetate
CID 239427
Butanoic acid, 3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-indenyl ester
CID 44153588
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (2-endo,3-exo)-
CID 121232747
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2R,3R,4S)-rel-
CID 121232748
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2S,3S,4S)-rel-
CID 131866362
Hexahydro-4,7-methano-1H-indenyl acrylate
CID 3037072
3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-indenyl acetate
CID 13495562
6-methyl-7-propan-2-yl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyran-2-one
CID 162884128

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-enyl acetate?
The IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-enyl acetate (CID 102246817) is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-enyl acetate.
What is the SMILES notation for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-enyl acetate?
The canonical SMILES for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-enyl acetate is C=CC(OC(C)=O)[C@H]1C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-enyl acetate?
The InChIKey is WBNKVOFPOZKPFU-PSIUFMSWSA-N. The full InChI is InChI=1S/C12H16O2/c1-3-12(14-8(2)13)11-7-9-4-5-10(11)6-9/h3-5,9-12H,1,6-7H2,2H3/t9-,10+,11-,12?/m0/s1.
What are the key properties of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-enyl acetate?
1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-enyl acetate has a molecular weight of 192.26 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-enyl acetate is sourced from PubChem (CID 102246817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).