(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl) prop-2-enoate

C12H16O3 — CID 134867277

IUPAC(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl) prop-2-enoate
SMILESC=CC(=O)OC1C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C12H16O3/c1-5-10(14)15-11-8(2)6-9(13)7-12(11,3)4/h5-6,11H,1,7H2,2-4H3
InChIKeyVOSQYBHFNLZJEH-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.03
Rot. Bonds2

About (2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl) prop-2-enoate

(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl) prop-2-enoate (PubChem CID 134867277) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl) prop-2-enoate.

Molecular Properties

Compound Name(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl) prop-2-enoate
PubChem CID134867277
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl) prop-2-enoate
SMILESC=CC(=O)OC1C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C12H16O3/c1-5-10(14)15-11-8(2)6-9(13)7-12(11,3)4/h5-6,11H,1,7H2,2-4H3
InChIKeyVOSQYBHFNLZJEH-UHFFFAOYSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-Cyclohexadiene-1-carboxylic acid, 4,6,6-trimethyl-, ethyl ester
CID 68524240
3,4-Dehydrotheaspirone
CID 10262398
Isodehydroluffariellolide
CID 6450975
Asteriscunolide A
CID 13919624
(4Z,7E,10S)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 13919626
(4E,7E,10S)-5,9,9-Trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 13919627
(4Z,7E)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 21725258
(4E,7E)-5,9,9-Trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 13919623
Asteriscunolide B
CID 13919625
(4Z,7Z,10R)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 38362320
(1S,5S)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2-oxabicyclo[3.3.1]non-7-ene-3,6-dione
CID 101683235
5,9,9-Trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 44511055

Frequently Asked Questions

What is the IUPAC name of (2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl) prop-2-enoate?
The IUPAC name of (2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl) prop-2-enoate (CID 134867277) is (2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl) prop-2-enoate.
What is the SMILES notation for (2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl) prop-2-enoate?
The canonical SMILES for (2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl) prop-2-enoate is C=CC(=O)OC1C(C)=CC(=O)CC1(C)C.
What is the InChIKey of (2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl) prop-2-enoate?
The InChIKey is VOSQYBHFNLZJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-5-10(14)15-11-8(2)6-9(13)7-12(11,3)4/h5-6,11H,1,7H2,2-4H3.
What are the key properties of (2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl) prop-2-enoate?
(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl) prop-2-enoate has a molecular weight of 208.26 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl) prop-2-enoate is sourced from PubChem (CID 134867277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).