2,6-di(pentylidene)cyclohexan-1-one

C16H26O — CID 70979876

IUPAC2,6-di(pentylidene)cyclohexan-1-one
SMILESCCCCC=C1CCCC(=CCCCC)C1=O
InChIInChI=1S/C16H26O/c1-3-5-7-10-14-12-9-13-15(16(14)17)11-8-6-4-2/h10-11H,3-9,12-13H2,1-2H3
InChIKeyMSXJSIHREZPTNP-UHFFFAOYSA-N
MW234.38 g/mol
LogP4.97
Rot. Bonds6

About 2,6-di(pentylidene)cyclohexan-1-one

2,6-di(pentylidene)cyclohexan-1-one (PubChem CID 70979876) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is 2,6-di(pentylidene)cyclohexan-1-one.

Molecular Properties

Compound Name2,6-di(pentylidene)cyclohexan-1-one
PubChem CID70979876
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name2,6-di(pentylidene)cyclohexan-1-one
SMILESCCCCC=C1CCCC(=CCCCC)C1=O
InChIInChI=1S/C16H26O/c1-3-5-7-10-14-12-9-13-15(16(14)17)11-8-6-4-2/h10-11H,3-9,12-13H2,1-2H3
InChIKeyMSXJSIHREZPTNP-UHFFFAOYSA-N
XLogP4.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-di(pentylidene)cyclohexan-1-one?
The IUPAC name of 2,6-di(pentylidene)cyclohexan-1-one (CID 70979876) is 2,6-di(pentylidene)cyclohexan-1-one.
What is the SMILES notation for 2,6-di(pentylidene)cyclohexan-1-one?
The canonical SMILES for 2,6-di(pentylidene)cyclohexan-1-one is CCCCC=C1CCCC(=CCCCC)C1=O.
What is the InChIKey of 2,6-di(pentylidene)cyclohexan-1-one?
The InChIKey is MSXJSIHREZPTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O/c1-3-5-7-10-14-12-9-13-15(16(14)17)11-8-6-4-2/h10-11H,3-9,12-13H2,1-2H3.
What are the key properties of 2,6-di(pentylidene)cyclohexan-1-one?
2,6-di(pentylidene)cyclohexan-1-one has a molecular weight of 234.38 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(pentylidene)cyclohexan-1-one is sourced from PubChem (CID 70979876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).