4,4,5,7-tetramethyl-5-[(Z)-pent-2-en-2-yl]oxy-3a,7a-dihydroindene-1,3-dione

C18H26O3 — CID 70990920

IUPAC4,4,5,7-tetramethyl-5-[(Z)-pent-2-en-2-yl]oxy-3a,7a-dihydroindene-1,3-dione
SMILESCC/C=C(/C)OC1(C)C=C(C)C2C(=O)CC(=O)C2C1(C)C
InChIInChI=1S/C18H26O3/c1-7-8-12(3)21-18(6)10-11(2)15-13(19)9-14(20)16(15)17(18,4)5/h8,10,15-16H,7,9H2,1-6H3/b12-8-
InChIKeyDEJXUHNHWNQIOI-WQLSENKSSA-N
MW290.40 g/mol
LogP3.84
Rot. Bonds3

About 4,4,5,7-tetramethyl-5-[(Z)-pent-2-en-2-yl]oxy-3a,7a-dihydroindene-1,3-dione

4,4,5,7-tetramethyl-5-[(Z)-pent-2-en-2-yl]oxy-3a,7a-dihydroindene-1,3-dione (PubChem CID 70990920) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is 4,4,5,7-tetramethyl-5-[(Z)-pent-2-en-2-yl]oxy-3a,7a-dihydroindene-1,3-dione.

Molecular Properties

Compound Name4,4,5,7-tetramethyl-5-[(Z)-pent-2-en-2-yl]oxy-3a,7a-dihydroindene-1,3-dione
PubChem CID70990920
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name4,4,5,7-tetramethyl-5-[(Z)-pent-2-en-2-yl]oxy-3a,7a-dihydroindene-1,3-dione
SMILESCC/C=C(/C)OC1(C)C=C(C)C2C(=O)CC(=O)C2C1(C)C
InChIInChI=1S/C18H26O3/c1-7-8-12(3)21-18(6)10-11(2)15-13(19)9-14(20)16(15)17(18,4)5/h8,10,15-16H,7,9H2,1-6H3/b12-8-
InChIKeyDEJXUHNHWNQIOI-WQLSENKSSA-N
XLogP3.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 4,4,5,7-tetramethyl-5-[(Z)-pent-2-en-2-yl]oxy-3a,7a-dihydroindene-1,3-dione?
The IUPAC name of 4,4,5,7-tetramethyl-5-[(Z)-pent-2-en-2-yl]oxy-3a,7a-dihydroindene-1,3-dione (CID 70990920) is 4,4,5,7-tetramethyl-5-[(Z)-pent-2-en-2-yl]oxy-3a,7a-dihydroindene-1,3-dione.
What is the SMILES notation for 4,4,5,7-tetramethyl-5-[(Z)-pent-2-en-2-yl]oxy-3a,7a-dihydroindene-1,3-dione?
The canonical SMILES for 4,4,5,7-tetramethyl-5-[(Z)-pent-2-en-2-yl]oxy-3a,7a-dihydroindene-1,3-dione is CC/C=C(/C)OC1(C)C=C(C)C2C(=O)CC(=O)C2C1(C)C.
What is the InChIKey of 4,4,5,7-tetramethyl-5-[(Z)-pent-2-en-2-yl]oxy-3a,7a-dihydroindene-1,3-dione?
The InChIKey is DEJXUHNHWNQIOI-WQLSENKSSA-N. The full InChI is InChI=1S/C18H26O3/c1-7-8-12(3)21-18(6)10-11(2)15-13(19)9-14(20)16(15)17(18,4)5/h8,10,15-16H,7,9H2,1-6H3/b12-8-.
What are the key properties of 4,4,5,7-tetramethyl-5-[(Z)-pent-2-en-2-yl]oxy-3a,7a-dihydroindene-1,3-dione?
4,4,5,7-tetramethyl-5-[(Z)-pent-2-en-2-yl]oxy-3a,7a-dihydroindene-1,3-dione has a molecular weight of 290.40 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,7-tetramethyl-5-[(Z)-pent-2-en-2-yl]oxy-3a,7a-dihydroindene-1,3-dione is sourced from PubChem (CID 70990920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).