(E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one

C14H22O — CID 5375218

IUPAC(E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one
SMILESCCC(=O)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h8-9H,5-7,10H2,1-4H3/b9-8+
InChIKeyLMWNGLDCJDIIBR-CMDGGOBGSA-N
MW206.33 g/mol
LogP4.05
Rot. Bonds3

About (E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one

(E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one (PubChem CID 5375218) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is (E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one
PubChem CID5375218
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name(E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one
SMILESCCC(=O)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h8-9H,5-7,10H2,1-4H3/b9-8+
InChIKeyLMWNGLDCJDIIBR-CMDGGOBGSA-N
XLogP4.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one?
The IUPAC name of (E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one (CID 5375218) is (E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one.
What is the SMILES notation for (E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one?
The canonical SMILES for (E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one is CCC(=O)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of (E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one?
The InChIKey is LMWNGLDCJDIIBR-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h8-9H,5-7,10H2,1-4H3/b9-8+.
What are the key properties of (E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one?
(E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one has a molecular weight of 206.33 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one is sourced from PubChem (CID 5375218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).