prop-2-enyl 4-(1-oxo-1-prop-2-enoxybut-2-en-2-yl)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate

C19H24O4 — CID 123759786

IUPACprop-2-enyl 4-(1-oxo-1-prop-2-enoxybut-2-en-2-yl)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate
SMILESC=CCOC(=O)C1=CC2C(CCC2C(=CC)C(=O)OCC=C)C1
InChIInChI=1S/C19H24O4/c1-4-9-22-18(20)14-11-13-7-8-16(17(13)12-14)15(6-3)19(21)23-10-5-2/h4-6,12-13,16-17H,1-2,7-11H2,3H3
InChIKeyXFSUBBSOPCSHOX-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.36
Rot. Bonds7

About prop-2-enyl 4-(1-oxo-1-prop-2-enoxybut-2-en-2-yl)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate

prop-2-enyl 4-(1-oxo-1-prop-2-enoxybut-2-en-2-yl)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate (PubChem CID 123759786) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is prop-2-enyl 4-(1-oxo-1-prop-2-enoxybut-2-en-2-yl)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-(1-oxo-1-prop-2-enoxybut-2-en-2-yl)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate
PubChem CID123759786
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Nameprop-2-enyl 4-(1-oxo-1-prop-2-enoxybut-2-en-2-yl)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate
SMILESC=CCOC(=O)C1=CC2C(CCC2C(=CC)C(=O)OCC=C)C1
InChIInChI=1S/C19H24O4/c1-4-9-22-18(20)14-11-13-7-8-16(17(13)12-14)15(6-3)19(21)23-10-5-2/h4-6,12-13,16-17H,1-2,7-11H2,3H3
InChIKeyXFSUBBSOPCSHOX-UHFFFAOYSA-N
XLogP3.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-(1-oxo-1-prop-2-enoxybut-2-en-2-yl)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate?
The IUPAC name of prop-2-enyl 4-(1-oxo-1-prop-2-enoxybut-2-en-2-yl)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate (CID 123759786) is prop-2-enyl 4-(1-oxo-1-prop-2-enoxybut-2-en-2-yl)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate.
What is the SMILES notation for prop-2-enyl 4-(1-oxo-1-prop-2-enoxybut-2-en-2-yl)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate?
The canonical SMILES for prop-2-enyl 4-(1-oxo-1-prop-2-enoxybut-2-en-2-yl)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate is C=CCOC(=O)C1=CC2C(CCC2C(=CC)C(=O)OCC=C)C1.
What is the InChIKey of prop-2-enyl 4-(1-oxo-1-prop-2-enoxybut-2-en-2-yl)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate?
The InChIKey is XFSUBBSOPCSHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O4/c1-4-9-22-18(20)14-11-13-7-8-16(17(13)12-14)15(6-3)19(21)23-10-5-2/h4-6,12-13,16-17H,1-2,7-11H2,3H3.
What are the key properties of prop-2-enyl 4-(1-oxo-1-prop-2-enoxybut-2-en-2-yl)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate?
prop-2-enyl 4-(1-oxo-1-prop-2-enoxybut-2-en-2-yl)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-(1-oxo-1-prop-2-enoxybut-2-en-2-yl)-1,3a,4,5,6,6a-hexahydropentalene-2-carboxylate is sourced from PubChem (CID 123759786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).