2-[(E)-1-cyclopropyl-1-methoxypent-1-en-2-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione

C20H30O5 — CID 10043477

IUPAC2-[(E)-1-cyclopropyl-1-methoxypent-1-en-2-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione
SMILESCCC/C(=C(\OC)C1CC1)C1C(=O)C(OC(C)C)=C(OC(C)C)C1=O
InChIInChI=1S/C20H30O5/c1-7-8-14(18(23-6)13-9-10-13)15-16(21)19(24-11(2)3)20(17(15)22)25-12(4)5/h11-13,15H,7-10H2,1-6H3/b18-14+
InChIKeyNDIDOXKKGRJMAC-NBVRZTHBSA-N
MW350.46 g/mol
LogP3.93
Rot. Bonds9

About 2-[(E)-1-cyclopropyl-1-methoxypent-1-en-2-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione

2-[(E)-1-cyclopropyl-1-methoxypent-1-en-2-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione (PubChem CID 10043477) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is 2-[(E)-1-cyclopropyl-1-methoxypent-1-en-2-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name2-[(E)-1-cyclopropyl-1-methoxypent-1-en-2-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione
PubChem CID10043477
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name2-[(E)-1-cyclopropyl-1-methoxypent-1-en-2-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione
SMILESCCC/C(=C(\OC)C1CC1)C1C(=O)C(OC(C)C)=C(OC(C)C)C1=O
InChIInChI=1S/C20H30O5/c1-7-8-14(18(23-6)13-9-10-13)15-16(21)19(24-11(2)3)20(17(15)22)25-12(4)5/h11-13,15H,7-10H2,1-6H3/b18-14+
InChIKeyNDIDOXKKGRJMAC-NBVRZTHBSA-N
XLogP3.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-cyclopropyl-1-methoxypent-1-en-2-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione?
The IUPAC name of 2-[(E)-1-cyclopropyl-1-methoxypent-1-en-2-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione (CID 10043477) is 2-[(E)-1-cyclopropyl-1-methoxypent-1-en-2-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 2-[(E)-1-cyclopropyl-1-methoxypent-1-en-2-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione?
The canonical SMILES for 2-[(E)-1-cyclopropyl-1-methoxypent-1-en-2-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione is CCC/C(=C(\OC)C1CC1)C1C(=O)C(OC(C)C)=C(OC(C)C)C1=O.
What is the InChIKey of 2-[(E)-1-cyclopropyl-1-methoxypent-1-en-2-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione?
The InChIKey is NDIDOXKKGRJMAC-NBVRZTHBSA-N. The full InChI is InChI=1S/C20H30O5/c1-7-8-14(18(23-6)13-9-10-13)15-16(21)19(24-11(2)3)20(17(15)22)25-12(4)5/h11-13,15H,7-10H2,1-6H3/b18-14+.
What are the key properties of 2-[(E)-1-cyclopropyl-1-methoxypent-1-en-2-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione?
2-[(E)-1-cyclopropyl-1-methoxypent-1-en-2-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione has a molecular weight of 350.46 g/mol, XLogP of 3.93, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-cyclopropyl-1-methoxypent-1-en-2-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 10043477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).