methyl (1S,4R,5S)-5-butanoyloxybicyclo[2.2.1]hept-2-ene-7-carboxylate

C13H18O4 — CID 23256434

IUPACmethyl (1S,4R,5S)-5-butanoyloxybicyclo[2.2.1]hept-2-ene-7-carboxylate
SMILESCCCC(=O)O[C@H]1C[C@H]2C=C[C@@H]1C2C(=O)OC
InChIInChI=1S/C13H18O4/c1-3-4-11(14)17-10-7-8-5-6-9(10)12(8)13(15)16-2/h5-6,8-10,12H,3-4,7H2,1-2H3/t8-,9+,10+,12?/m1/s1
InChIKeyUMESGQHARYUXHR-TUMWXBPRSA-N
MW238.28 g/mol
LogP1.69
Rot. Bonds4

About methyl (1S,4R,5S)-5-butanoyloxybicyclo[2.2.1]hept-2-ene-7-carboxylate

methyl (1S,4R,5S)-5-butanoyloxybicyclo[2.2.1]hept-2-ene-7-carboxylate (PubChem CID 23256434) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is methyl (1S,4R,5S)-5-butanoyloxybicyclo[2.2.1]hept-2-ene-7-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R,5S)-5-butanoyloxybicyclo[2.2.1]hept-2-ene-7-carboxylate
PubChem CID23256434
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namemethyl (1S,4R,5S)-5-butanoyloxybicyclo[2.2.1]hept-2-ene-7-carboxylate
SMILESCCCC(=O)O[C@H]1C[C@H]2C=C[C@@H]1C2C(=O)OC
InChIInChI=1S/C13H18O4/c1-3-4-11(14)17-10-7-8-5-6-9(10)12(8)13(15)16-2/h5-6,8-10,12H,3-4,7H2,1-2H3/t8-,9+,10+,12?/m1/s1
InChIKeyUMESGQHARYUXHR-TUMWXBPRSA-N
XLogP1.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.69
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,12Z,14S,15R,17S)-2-Ethyl-3,16-dioxatricyclo[12.4.0.015,17]octadec-12-en-4-one
CID 23428256
Ecklonialactone B
CID 6438442
ethyl (1R,6S,7S,9S)-9-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate
CID 139250183
10,10-Diethoxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 420501
dimethyl (1R,2R,3R,4S)-7-hydroxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 51020823
(2S,12Z,15R,17S)-2-ethyl-3,16-dioxatricyclo[12.4.0.015,17]octadec-12-en-4-one
CID 135062110
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 7,7-dimethoxy-
CID 556633
Dimethyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 83853917
methyl (1S,2S,4S)-2-ethenyl-4-ethoxycyclopentane-1-carboxylate
CID 101616353
methyl (1S,2R,4S)-2-ethenyl-4-ethoxycyclopentane-1-carboxylate
CID 101616360
methyl 2-[(1S,2R,5R)-1-[(Z)-pent-2-enyl]-6-oxabicyclo[3.1.0]hexan-2-yl]acetate
CID 11447428
5-Norbornene-2,3-dicarboxylic acid diisopropyl ester
CID 14563507

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R,5S)-5-butanoyloxybicyclo[2.2.1]hept-2-ene-7-carboxylate?
The IUPAC name of methyl (1S,4R,5S)-5-butanoyloxybicyclo[2.2.1]hept-2-ene-7-carboxylate (CID 23256434) is methyl (1S,4R,5S)-5-butanoyloxybicyclo[2.2.1]hept-2-ene-7-carboxylate.
What is the SMILES notation for methyl (1S,4R,5S)-5-butanoyloxybicyclo[2.2.1]hept-2-ene-7-carboxylate?
The canonical SMILES for methyl (1S,4R,5S)-5-butanoyloxybicyclo[2.2.1]hept-2-ene-7-carboxylate is CCCC(=O)O[C@H]1C[C@H]2C=C[C@@H]1C2C(=O)OC.
What is the InChIKey of methyl (1S,4R,5S)-5-butanoyloxybicyclo[2.2.1]hept-2-ene-7-carboxylate?
The InChIKey is UMESGQHARYUXHR-TUMWXBPRSA-N. The full InChI is InChI=1S/C13H18O4/c1-3-4-11(14)17-10-7-8-5-6-9(10)12(8)13(15)16-2/h5-6,8-10,12H,3-4,7H2,1-2H3/t8-,9+,10+,12?/m1/s1.
What are the key properties of methyl (1S,4R,5S)-5-butanoyloxybicyclo[2.2.1]hept-2-ene-7-carboxylate?
methyl (1S,4R,5S)-5-butanoyloxybicyclo[2.2.1]hept-2-ene-7-carboxylate has a molecular weight of 238.28 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R,5S)-5-butanoyloxybicyclo[2.2.1]hept-2-ene-7-carboxylate is sourced from PubChem (CID 23256434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).