2-[(1E,3E)-5-(methoxymethoxy)deca-1,3-dienyl]cyclopent-2-en-1-one

C17H26O3 — CID 135008160

IUPAC2-[(1E,3E)-5-(methoxymethoxy)deca-1,3-dienyl]cyclopent-2-en-1-one
SMILESCCCCCC(/C=C/C=C/C1=CCCC1=O)OCOC
InChIInChI=1S/C17H26O3/c1-3-4-5-11-16(20-14-19-2)12-7-6-9-15-10-8-13-17(15)18/h6-7,9-10,12,16H,3-5,8,11,13-14H2,1-2H3/b9-6+,12-7+
InChIKeyXKVKCQWKIPWSTR-QBXHZEQXSA-N
MW278.39 g/mol
LogP3.96
Rot. Bonds10

About 2-[(1E,3E)-5-(methoxymethoxy)deca-1,3-dienyl]cyclopent-2-en-1-one

2-[(1E,3E)-5-(methoxymethoxy)deca-1,3-dienyl]cyclopent-2-en-1-one (PubChem CID 135008160) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 2-[(1E,3E)-5-(methoxymethoxy)deca-1,3-dienyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name2-[(1E,3E)-5-(methoxymethoxy)deca-1,3-dienyl]cyclopent-2-en-1-one
PubChem CID135008160
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name2-[(1E,3E)-5-(methoxymethoxy)deca-1,3-dienyl]cyclopent-2-en-1-one
SMILESCCCCCC(/C=C/C=C/C1=CCCC1=O)OCOC
InChIInChI=1S/C17H26O3/c1-3-4-5-11-16(20-14-19-2)12-7-6-9-15-10-8-13-17(15)18/h6-7,9-10,12,16H,3-5,8,11,13-14H2,1-2H3/b9-6+,12-7+
InChIKeyXKVKCQWKIPWSTR-QBXHZEQXSA-N
XLogP3.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E)-5-(methoxymethoxy)deca-1,3-dienyl]cyclopent-2-en-1-one?
The IUPAC name of 2-[(1E,3E)-5-(methoxymethoxy)deca-1,3-dienyl]cyclopent-2-en-1-one (CID 135008160) is 2-[(1E,3E)-5-(methoxymethoxy)deca-1,3-dienyl]cyclopent-2-en-1-one.
What is the SMILES notation for 2-[(1E,3E)-5-(methoxymethoxy)deca-1,3-dienyl]cyclopent-2-en-1-one?
The canonical SMILES for 2-[(1E,3E)-5-(methoxymethoxy)deca-1,3-dienyl]cyclopent-2-en-1-one is CCCCCC(/C=C/C=C/C1=CCCC1=O)OCOC.
What is the InChIKey of 2-[(1E,3E)-5-(methoxymethoxy)deca-1,3-dienyl]cyclopent-2-en-1-one?
The InChIKey is XKVKCQWKIPWSTR-QBXHZEQXSA-N. The full InChI is InChI=1S/C17H26O3/c1-3-4-5-11-16(20-14-19-2)12-7-6-9-15-10-8-13-17(15)18/h6-7,9-10,12,16H,3-5,8,11,13-14H2,1-2H3/b9-6+,12-7+.
What are the key properties of 2-[(1E,3E)-5-(methoxymethoxy)deca-1,3-dienyl]cyclopent-2-en-1-one?
2-[(1E,3E)-5-(methoxymethoxy)deca-1,3-dienyl]cyclopent-2-en-1-one has a molecular weight of 278.39 g/mol, XLogP of 3.96, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E)-5-(methoxymethoxy)deca-1,3-dienyl]cyclopent-2-en-1-one is sourced from PubChem (CID 135008160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).