1-acetyl-4-methoxy-7-methylidene-3,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione

C19H22O4 — CID 135068886

IUPAC1-acetyl-4-methoxy-7-methylidene-3,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILESC=CCC1=C(OC)C2(CC=C)CC(=C)CC(C(C)=O)(C1=O)C2=O
InChIInChI=1S/C19H22O4/c1-6-8-14-15(21)19(13(4)20)11-12(3)10-18(9-7-2,17(19)22)16(14)23-5/h6-7H,1-3,8-11H2,4-5H3
InChIKeyMCXZWBXFRVXJDB-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.10
Rot. Bonds6

About 1-acetyl-4-methoxy-7-methylidene-3,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione

1-acetyl-4-methoxy-7-methylidene-3,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione (PubChem CID 135068886) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is 1-acetyl-4-methoxy-7-methylidene-3,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione.

Molecular Properties

Compound Name1-acetyl-4-methoxy-7-methylidene-3,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
PubChem CID135068886
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name1-acetyl-4-methoxy-7-methylidene-3,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILESC=CCC1=C(OC)C2(CC=C)CC(=C)CC(C(C)=O)(C1=O)C2=O
InChIInChI=1S/C19H22O4/c1-6-8-14-15(21)19(13(4)20)11-12(3)10-18(9-7-2,17(19)22)16(14)23-5/h6-7H,1-3,8-11H2,4-5H3
InChIKeyMCXZWBXFRVXJDB-UHFFFAOYSA-N
XLogP3.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-methoxy-7-methylidene-3,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The IUPAC name of 1-acetyl-4-methoxy-7-methylidene-3,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione (CID 135068886) is 1-acetyl-4-methoxy-7-methylidene-3,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione.
What is the SMILES notation for 1-acetyl-4-methoxy-7-methylidene-3,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The canonical SMILES for 1-acetyl-4-methoxy-7-methylidene-3,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione is C=CCC1=C(OC)C2(CC=C)CC(=C)CC(C(C)=O)(C1=O)C2=O.
What is the InChIKey of 1-acetyl-4-methoxy-7-methylidene-3,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The InChIKey is MCXZWBXFRVXJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4/c1-6-8-14-15(21)19(13(4)20)11-12(3)10-18(9-7-2,17(19)22)16(14)23-5/h6-7H,1-3,8-11H2,4-5H3.
What are the key properties of 1-acetyl-4-methoxy-7-methylidene-3,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
1-acetyl-4-methoxy-7-methylidene-3,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione has a molecular weight of 314.38 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-methoxy-7-methylidene-3,5-bis(prop-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione is sourced from PubChem (CID 135068886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).