4,13,13-trimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione

C20H26O4 — CID 52915528

IUPAC4,13,13-trimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione
SMILESCC(C)=CCC12OC(C)(C)C3CC(C=C4C(=O)CC(C)OC431)C2=O
InChIInChI=1S/C20H26O4/c1-11(2)6-7-19-17(22)13-9-14-15(21)8-12(3)23-20(14,19)16(10-13)18(4,5)24-19/h6,9,12-13,16H,7-8,10H2,1-5H3
InChIKeyREMHECGSDXLQKX-UHFFFAOYSA-N
MW330.42 g/mol
LogP3.15
Rot. Bonds2

About 4,13,13-trimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione

4,13,13-trimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione (PubChem CID 52915528) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 4,13,13-trimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione.

Molecular Properties

Compound Name4,13,13-trimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione
PubChem CID52915528
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name4,13,13-trimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione
SMILESCC(C)=CCC12OC(C)(C)C3CC(C=C4C(=O)CC(C)OC431)C2=O
InChIInChI=1S/C20H26O4/c1-11(2)6-7-19-17(22)13-9-14-15(21)8-12(3)23-20(14,19)16(10-13)18(4,5)24-19/h6,9,12-13,16H,7-8,10H2,1-5H3
InChIKeyREMHECGSDXLQKX-UHFFFAOYSA-N
XLogP3.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,13,13-trimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione?
The IUPAC name of 4,13,13-trimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione (CID 52915528) is 4,13,13-trimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione.
What is the SMILES notation for 4,13,13-trimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione?
The canonical SMILES for 4,13,13-trimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione is CC(C)=CCC12OC(C)(C)C3CC(C=C4C(=O)CC(C)OC431)C2=O.
What is the InChIKey of 4,13,13-trimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione?
The InChIKey is REMHECGSDXLQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-11(2)6-7-19-17(22)13-9-14-15(21)8-12(3)23-20(14,19)16(10-13)18(4,5)24-19/h6,9,12-13,16H,7-8,10H2,1-5H3.
What are the key properties of 4,13,13-trimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione?
4,13,13-trimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione has a molecular weight of 330.42 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,13,13-trimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione is sourced from PubChem (CID 52915528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).