(E)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-2-en-1-one

C14H22O — CID 134872489

IUPAC(E)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-2-en-1-one
SMILESCC/C=C/C(=O)[C@H]1C(C)=CCCC1(C)C
InChIInChI=1S/C14H22O/c1-5-6-9-12(15)13-11(2)8-7-10-14(13,3)4/h6,8-9,13H,5,7,10H2,1-4H3/b9-6+/t13-/m1/s1
InChIKeyZSWLUPPEKHYAHX-YSKGHYERSA-N
MW206.33 g/mol
LogP3.90
Rot. Bonds3

About (E)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-2-en-1-one

(E)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-2-en-1-one (PubChem CID 134872489) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is (E)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-2-en-1-one
PubChem CID134872489
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name(E)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-2-en-1-one
SMILESCC/C=C/C(=O)[C@H]1C(C)=CCCC1(C)C
InChIInChI=1S/C14H22O/c1-5-6-9-12(15)13-11(2)8-7-10-14(13,3)4/h6,8-9,13H,5,7,10H2,1-4H3/b9-6+/t13-/m1/s1
InChIKeyZSWLUPPEKHYAHX-YSKGHYERSA-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

1-(2,3,6,6-tetramethylcyclohex-2-en-1-yl)pent-2-en-1-one
CID 57265956
2,6,6-trimethylcyclohex-2-ene-1-carbothioate
CID 19867145
2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride
CID 14042479
6-[(E)-but-1-enyl]-1,5,5-trimethylcyclohexene
CID 13329038
(E)-1-(2,2-dimethyl-6-methylidenecyclohexyl)pent-2-en-1-one
CID 23338052
1-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]ethylideneoxidanium
CID 76764090
6-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-5-en-3-one
CID 54456992
6-ethyl-1,5,5-trimethylcyclohexene
CID 143426424
1-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-1-en-3-one
CID 57134465
2-[(2,6,6-trimethylcyclohex-2-en-1-yl)methylidene]hexanoic acid
CID 66632011
(E)-1-(6-ethyl-2,6-dimethylcyclohex-2-en-1-yl)-2-methylbut-2-en-1-one
CID 23338005
(E)-5-(dimethylamino)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one
CID 117068084

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-2-en-1-one?
The IUPAC name of (E)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-2-en-1-one (CID 134872489) is (E)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-2-en-1-one.
What is the SMILES notation for (E)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-2-en-1-one?
The canonical SMILES for (E)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-2-en-1-one is CC/C=C/C(=O)[C@H]1C(C)=CCCC1(C)C.
What is the InChIKey of (E)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-2-en-1-one?
The InChIKey is ZSWLUPPEKHYAHX-YSKGHYERSA-N. The full InChI is InChI=1S/C14H22O/c1-5-6-9-12(15)13-11(2)8-7-10-14(13,3)4/h6,8-9,13H,5,7,10H2,1-4H3/b9-6+/t13-/m1/s1.
What are the key properties of (E)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-2-en-1-one?
(E)-1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-2-en-1-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-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-2-en-1-one is sourced from PubChem (CID 134872489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).