2-[(E)-9,9-dimethoxy-7-oxonon-1-enyl]-4-(1-methoxyethoxy)cyclopent-2-en-1-one

C19H30O6 — CID 20541539

IUPAC2-[(E)-9,9-dimethoxy-7-oxonon-1-enyl]-4-(1-methoxyethoxy)cyclopent-2-en-1-one
SMILESCOC(C)OC1C=C(/C=C/CCCCC(=O)CC(OC)OC)C(=O)C1
InChIInChI=1S/C19H30O6/c1-14(22-2)25-17-11-15(18(21)13-17)9-7-5-6-8-10-16(20)12-19(23-3)24-4/h7,9,11,14,17,19H,5-6,8,10,12-13H2,1-4H3/b9-7+
InChIKeyNLIJUINZMODZEX-VQHVLOKHSA-N
MW354.44 g/mol
LogP2.96
Rot. Bonds13

About 2-[(E)-9,9-dimethoxy-7-oxonon-1-enyl]-4-(1-methoxyethoxy)cyclopent-2-en-1-one

2-[(E)-9,9-dimethoxy-7-oxonon-1-enyl]-4-(1-methoxyethoxy)cyclopent-2-en-1-one (PubChem CID 20541539) has the molecular formula C19H30O6 and a molecular weight of 354.44 g/mol. Its IUPAC name is 2-[(E)-9,9-dimethoxy-7-oxonon-1-enyl]-4-(1-methoxyethoxy)cyclopent-2-en-1-one.

Molecular Properties

Compound Name2-[(E)-9,9-dimethoxy-7-oxonon-1-enyl]-4-(1-methoxyethoxy)cyclopent-2-en-1-one
PubChem CID20541539
Molecular FormulaC19H30O6
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Name2-[(E)-9,9-dimethoxy-7-oxonon-1-enyl]-4-(1-methoxyethoxy)cyclopent-2-en-1-one
SMILESCOC(C)OC1C=C(/C=C/CCCCC(=O)CC(OC)OC)C(=O)C1
InChIInChI=1S/C19H30O6/c1-14(22-2)25-17-11-15(18(21)13-17)9-7-5-6-8-10-16(20)12-19(23-3)24-4/h7,9,11,14,17,19H,5-6,8,10,12-13H2,1-4H3/b9-7+
InChIKeyNLIJUINZMODZEX-VQHVLOKHSA-N
XLogP2.96
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-9,9-dimethoxy-7-oxonon-1-enyl]-4-(1-methoxyethoxy)cyclopent-2-en-1-one?
The IUPAC name of 2-[(E)-9,9-dimethoxy-7-oxonon-1-enyl]-4-(1-methoxyethoxy)cyclopent-2-en-1-one (CID 20541539) is 2-[(E)-9,9-dimethoxy-7-oxonon-1-enyl]-4-(1-methoxyethoxy)cyclopent-2-en-1-one.
What is the SMILES notation for 2-[(E)-9,9-dimethoxy-7-oxonon-1-enyl]-4-(1-methoxyethoxy)cyclopent-2-en-1-one?
The canonical SMILES for 2-[(E)-9,9-dimethoxy-7-oxonon-1-enyl]-4-(1-methoxyethoxy)cyclopent-2-en-1-one is COC(C)OC1C=C(/C=C/CCCCC(=O)CC(OC)OC)C(=O)C1.
What is the InChIKey of 2-[(E)-9,9-dimethoxy-7-oxonon-1-enyl]-4-(1-methoxyethoxy)cyclopent-2-en-1-one?
The InChIKey is NLIJUINZMODZEX-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H30O6/c1-14(22-2)25-17-11-15(18(21)13-17)9-7-5-6-8-10-16(20)12-19(23-3)24-4/h7,9,11,14,17,19H,5-6,8,10,12-13H2,1-4H3/b9-7+.
What are the key properties of 2-[(E)-9,9-dimethoxy-7-oxonon-1-enyl]-4-(1-methoxyethoxy)cyclopent-2-en-1-one?
2-[(E)-9,9-dimethoxy-7-oxonon-1-enyl]-4-(1-methoxyethoxy)cyclopent-2-en-1-one has a molecular weight of 354.44 g/mol, XLogP of 2.96, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-9,9-dimethoxy-7-oxonon-1-enyl]-4-(1-methoxyethoxy)cyclopent-2-en-1-one is sourced from PubChem (CID 20541539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).