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

C14H22O — CID 5371084

IUPAC(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one
SMILESCCC(=O)/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h7-9,13H,5-6,10H2,1-4H3/b9-8+
InChIKeyVPKMGDRERYMTJX-CMDGGOBGSA-N
MW206.33 g/mol
LogP3.90
Rot. Bonds3

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

(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one (PubChem CID 5371084) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is (E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one
PubChem CID5371084
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one
SMILESCCC(=O)/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h7-9,13H,5-6,10H2,1-4H3/b9-8+
InChIKeyVPKMGDRERYMTJX-CMDGGOBGSA-N
XLogP3.90
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 ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 16724
CID 16724
CID 7439
CID 7439
CID 439570
CID 439570
CID 5372174
CID 5372174
CID 5366074
CID 5366074
CID 5282108
CID 5282108
CID 5365976
CID 5365976
CID 5371002
CID 5371002
CID 5375218
CID 5375218
CID 5365916
CID 5365916
CID 520506
CID 520506
CID 5356787
CID 5356787

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one?
The IUPAC name of (E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one (CID 5371084) is (E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one.
What is the SMILES notation for (E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one?
The canonical SMILES for (E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one is CCC(=O)/C=C/C1C(C)=CCCC1(C)C.
What is the InChIKey of (E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one?
The InChIKey is VPKMGDRERYMTJX-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/h7-9,13H,5-6,10H2,1-4H3/b9-8+.
What are the key properties of (E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one?
(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one has a molecular weight of 206.33 g/mol, XLogP of 3.90, 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-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one is sourced from PubChem (CID 5371084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).