(5R)-2-methyl-6-(2-oxobut-3-enyl)-5-prop-1-en-2-ylcyclohex-2-en-1-one

C14H18O2 — CID 138606938

IUPAC(5R)-2-methyl-6-(2-oxobut-3-enyl)-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=CC(=O)CC1C(=O)C(C)=CC[C@H]1C(=C)C
InChIInChI=1S/C14H18O2/c1-5-11(15)8-13-12(9(2)3)7-6-10(4)14(13)16/h5-6,12-13H,1-2,7-8H2,3-4H3/t12-,13?/m0/s1
InChIKeyJYYQLMMAZYYIHJ-UEWDXFNNSA-N
MW218.30 g/mol
LogP2.86
Rot. Bonds4

About (5R)-2-methyl-6-(2-oxobut-3-enyl)-5-prop-1-en-2-ylcyclohex-2-en-1-one

(5R)-2-methyl-6-(2-oxobut-3-enyl)-5-prop-1-en-2-ylcyclohex-2-en-1-one (PubChem CID 138606938) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (5R)-2-methyl-6-(2-oxobut-3-enyl)-5-prop-1-en-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R)-2-methyl-6-(2-oxobut-3-enyl)-5-prop-1-en-2-ylcyclohex-2-en-1-one
PubChem CID138606938
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(5R)-2-methyl-6-(2-oxobut-3-enyl)-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=CC(=O)CC1C(=O)C(C)=CC[C@H]1C(=C)C
InChIInChI=1S/C14H18O2/c1-5-11(15)8-13-12(9(2)3)7-6-10(4)14(13)16/h5-6,12-13H,1-2,7-8H2,3-4H3/t12-,13?/m0/s1
InChIKeyJYYQLMMAZYYIHJ-UEWDXFNNSA-N
XLogP2.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

Carvone, (+)-
CID 16724
Carvone, (+-)-
CID 7439
Carvone, (-)-
CID 439570
Allyl-alpha-ionone
CID 5365976
(+-)-Piperitone
CID 6987
Ketoisophorone
CID 62374
Methylionone
CID 5371084
Delta-Damascone
CID 5365916
4-Isopropyl-2-cyclohexenone
CID 92780
Piperitone, L-
CID 107561
3-Methyl-5-propylcyclohex-2-en-1-one
CID 3782139
5-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-4-penten-3-one
CID 61071

Frequently Asked Questions

What is the IUPAC name of (5R)-2-methyl-6-(2-oxobut-3-enyl)-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The IUPAC name of (5R)-2-methyl-6-(2-oxobut-3-enyl)-5-prop-1-en-2-ylcyclohex-2-en-1-one (CID 138606938) is (5R)-2-methyl-6-(2-oxobut-3-enyl)-5-prop-1-en-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for (5R)-2-methyl-6-(2-oxobut-3-enyl)-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The canonical SMILES for (5R)-2-methyl-6-(2-oxobut-3-enyl)-5-prop-1-en-2-ylcyclohex-2-en-1-one is C=CC(=O)CC1C(=O)C(C)=CC[C@H]1C(=C)C.
What is the InChIKey of (5R)-2-methyl-6-(2-oxobut-3-enyl)-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The InChIKey is JYYQLMMAZYYIHJ-UEWDXFNNSA-N. The full InChI is InChI=1S/C14H18O2/c1-5-11(15)8-13-12(9(2)3)7-6-10(4)14(13)16/h5-6,12-13H,1-2,7-8H2,3-4H3/t12-,13?/m0/s1.
What are the key properties of (5R)-2-methyl-6-(2-oxobut-3-enyl)-5-prop-1-en-2-ylcyclohex-2-en-1-one?
(5R)-2-methyl-6-(2-oxobut-3-enyl)-5-prop-1-en-2-ylcyclohex-2-en-1-one has a molecular weight of 218.30 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-methyl-6-(2-oxobut-3-enyl)-5-prop-1-en-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 138606938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).