(4E)-4-(cyclohexylmethylidene)octane-3,6-dione

C15H24O2 — CID 134924255

IUPAC(4E)-4-(cyclohexylmethylidene)octane-3,6-dione
SMILESCCC(=O)C/C(=C\C1CCCCC1)C(=O)CC
InChIInChI=1S/C15H24O2/c1-3-14(16)11-13(15(17)4-2)10-12-8-6-5-7-9-12/h10,12H,3-9,11H2,1-2H3/b13-10+
InChIKeyNIBWOTPZZGQMDM-JLHYYAGUSA-N
MW236.35 g/mol
LogP3.84
Rot. Bonds6

About (4E)-4-(cyclohexylmethylidene)octane-3,6-dione

(4E)-4-(cyclohexylmethylidene)octane-3,6-dione (PubChem CID 134924255) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (4E)-4-(cyclohexylmethylidene)octane-3,6-dione.

Molecular Properties

Compound Name(4E)-4-(cyclohexylmethylidene)octane-3,6-dione
PubChem CID134924255
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(4E)-4-(cyclohexylmethylidene)octane-3,6-dione
SMILESCCC(=O)C/C(=C\C1CCCCC1)C(=O)CC
InChIInChI=1S/C15H24O2/c1-3-14(16)11-13(15(17)4-2)10-12-8-6-5-7-9-12/h10,12H,3-9,11H2,1-2H3/b13-10+
InChIKeyNIBWOTPZZGQMDM-JLHYYAGUSA-N
XLogP3.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-(cyclohexylmethylidene)octane-3,6-dione?
The IUPAC name of (4E)-4-(cyclohexylmethylidene)octane-3,6-dione (CID 134924255) is (4E)-4-(cyclohexylmethylidene)octane-3,6-dione.
What is the SMILES notation for (4E)-4-(cyclohexylmethylidene)octane-3,6-dione?
The canonical SMILES for (4E)-4-(cyclohexylmethylidene)octane-3,6-dione is CCC(=O)C/C(=C\C1CCCCC1)C(=O)CC.
What is the InChIKey of (4E)-4-(cyclohexylmethylidene)octane-3,6-dione?
The InChIKey is NIBWOTPZZGQMDM-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H24O2/c1-3-14(16)11-13(15(17)4-2)10-12-8-6-5-7-9-12/h10,12H,3-9,11H2,1-2H3/b13-10+.
What are the key properties of (4E)-4-(cyclohexylmethylidene)octane-3,6-dione?
(4E)-4-(cyclohexylmethylidene)octane-3,6-dione has a molecular weight of 236.35 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(cyclohexylmethylidene)octane-3,6-dione is sourced from PubChem (CID 134924255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).