(2-ethyl-1-bicyclo[2.2.1]heptanyl) 3-acetyloxy-4-(2-bicyclo[2.2.1]hept-5-enyl)butanoate

C22H32O4 — CID 68741868

IUPAC(2-ethyl-1-bicyclo[2.2.1]heptanyl) 3-acetyloxy-4-(2-bicyclo[2.2.1]hept-5-enyl)butanoate
SMILESCCC1CC2CCC1(OC(=O)CC(CC1CC3C=CC1C3)OC(C)=O)C2
InChIInChI=1S/C22H32O4/c1-3-19-10-16-6-7-22(19,13-16)26-21(24)12-20(25-14(2)23)11-18-9-15-4-5-17(18)8-15/h4-5,15-20H,3,6-13H2,1-2H3
InChIKeyMFYLNFYDTXMDIK-UHFFFAOYSA-N
MW360.49 g/mol
LogP4.42
Rot. Bonds7

About (2-ethyl-1-bicyclo[2.2.1]heptanyl) 3-acetyloxy-4-(2-bicyclo[2.2.1]hept-5-enyl)butanoate

(2-ethyl-1-bicyclo[2.2.1]heptanyl) 3-acetyloxy-4-(2-bicyclo[2.2.1]hept-5-enyl)butanoate (PubChem CID 68741868) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (2-ethyl-1-bicyclo[2.2.1]heptanyl) 3-acetyloxy-4-(2-bicyclo[2.2.1]hept-5-enyl)butanoate.

Molecular Properties

Compound Name(2-ethyl-1-bicyclo[2.2.1]heptanyl) 3-acetyloxy-4-(2-bicyclo[2.2.1]hept-5-enyl)butanoate
PubChem CID68741868
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(2-ethyl-1-bicyclo[2.2.1]heptanyl) 3-acetyloxy-4-(2-bicyclo[2.2.1]hept-5-enyl)butanoate
SMILESCCC1CC2CCC1(OC(=O)CC(CC1CC3C=CC1C3)OC(C)=O)C2
InChIInChI=1S/C22H32O4/c1-3-19-10-16-6-7-22(19,13-16)26-21(24)12-20(25-14(2)23)11-18-9-15-4-5-17(18)8-15/h4-5,15-20H,3,6-13H2,1-2H3
InChIKeyMFYLNFYDTXMDIK-UHFFFAOYSA-N
XLogP4.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.42
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

3-acetyloxy-4-(2-bicyclo[2.2.1]hept-5-enyl)butanoic acid
CID 91204904
(2-ethyl-1-bicyclo[2.2.1]heptanyl) acetate
CID 68741110
(1-ethylcyclopentyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate;furan-2,5-dione
CID 86584077
5-(2-methylpropyl)bicyclo[2.2.1]hept-2-ene
CID 21079931
(1S,4S,5R)-5-ethylbicyclo[2.2.1]hept-2-ene
CID 96570682
[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl butanoate
CID 91136467
3-(2-bicyclo[2.2.1]hept-5-enyl)-2-oxopropanal
CID 57147896
1-(2-bicyclo[2.2.1]hept-5-enyl)pentan-2-one
CID 59748221
5-(2-ethylidene-5-methylhept-4-enyl)bicyclo[2.2.1]hept-2-ene
CID 54543469
[4-methyl-1,1-bis(trifluoromethylsulfonyl)pentan-3-yl] 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate
CID 58193480
2-bicyclo[2.2.1]hept-5-enylmethyl (E)-3-ethoxybut-2-enoate
CID 59977230
N-[[(2R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]acetamide
CID 130645148

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-1-bicyclo[2.2.1]heptanyl) 3-acetyloxy-4-(2-bicyclo[2.2.1]hept-5-enyl)butanoate?
The IUPAC name of (2-ethyl-1-bicyclo[2.2.1]heptanyl) 3-acetyloxy-4-(2-bicyclo[2.2.1]hept-5-enyl)butanoate (CID 68741868) is (2-ethyl-1-bicyclo[2.2.1]heptanyl) 3-acetyloxy-4-(2-bicyclo[2.2.1]hept-5-enyl)butanoate.
What is the SMILES notation for (2-ethyl-1-bicyclo[2.2.1]heptanyl) 3-acetyloxy-4-(2-bicyclo[2.2.1]hept-5-enyl)butanoate?
The canonical SMILES for (2-ethyl-1-bicyclo[2.2.1]heptanyl) 3-acetyloxy-4-(2-bicyclo[2.2.1]hept-5-enyl)butanoate is CCC1CC2CCC1(OC(=O)CC(CC1CC3C=CC1C3)OC(C)=O)C2.
What is the InChIKey of (2-ethyl-1-bicyclo[2.2.1]heptanyl) 3-acetyloxy-4-(2-bicyclo[2.2.1]hept-5-enyl)butanoate?
The InChIKey is MFYLNFYDTXMDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O4/c1-3-19-10-16-6-7-22(19,13-16)26-21(24)12-20(25-14(2)23)11-18-9-15-4-5-17(18)8-15/h4-5,15-20H,3,6-13H2,1-2H3.
What are the key properties of (2-ethyl-1-bicyclo[2.2.1]heptanyl) 3-acetyloxy-4-(2-bicyclo[2.2.1]hept-5-enyl)butanoate?
(2-ethyl-1-bicyclo[2.2.1]heptanyl) 3-acetyloxy-4-(2-bicyclo[2.2.1]hept-5-enyl)butanoate has a molecular weight of 360.49 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-1-bicyclo[2.2.1]heptanyl) 3-acetyloxy-4-(2-bicyclo[2.2.1]hept-5-enyl)butanoate is sourced from PubChem (CID 68741868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).