2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)oxyethyl prop-2-enoate

C14H20O4 — CID 159017271

IUPAC2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)oxyethyl prop-2-enoate
SMILESC=CC(=O)OCCOC1=C(C)CC(C)(C)CC1=O
InChIInChI=1S/C14H20O4/c1-5-12(16)17-6-7-18-13-10(2)8-14(3,4)9-11(13)15/h5H,1,6-9H2,2-4H3
InChIKeyJTGDHGHFADHALJ-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.40
Rot. Bonds5

About 2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)oxyethyl prop-2-enoate

2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)oxyethyl prop-2-enoate (PubChem CID 159017271) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)oxyethyl prop-2-enoate.

Molecular Properties

Compound Name2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)oxyethyl prop-2-enoate
PubChem CID159017271
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)oxyethyl prop-2-enoate
SMILESC=CC(=O)OCCOC1=C(C)CC(C)(C)CC1=O
InChIInChI=1S/C14H20O4/c1-5-12(16)17-6-7-18-13-10(2)8-14(3,4)9-11(13)15/h5H,1,6-9H2,2-4H3
InChIKeyJTGDHGHFADHALJ-UHFFFAOYSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-(2-methyl-6-oxocyclohexen-1-yl)oxybut-3-enyl] acetate
CID 101049560
ethyl 4-(2-methylpropyl)-5-oxo-6,7-dihydro-4H-cyclopenta[b]pyran-2-carboxylate
CID 101572767
6-Methyl-4-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)oxypyran-2-one
CID 13188000
(2,4,4-Trimethyl-6-oxocyclohexen-1-yl) prop-2-enoate
CID 17801491
(2,4,4-Trimethyl-6-oxocyclohexen-1-yl) 2-methylprop-2-enoate
CID 18512448
1-O-ethyl 2-O-[1-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)but-3-enyl] oxalate
CID 54084683
(7,7-Dimethyl-2,5-dioxo-6,8-dihydrochromen-3-yl) ethyl carbonate
CID 70383301
Ethyl carbamate;(2,4,4-trimethyl-6-oxocyclohexen-1-yl) prop-2-enoate
CID 157853692
2-(2,4,4-Trimethyl-6-oxocyclohexen-1-yl)oxyacetic acid
CID 177948111
dimethyl (E)-5-butyl-2-methoxy-4,4-dimethylhex-2-enedioate
CID 11822250
dimethyl (Z)-5-butyl-2-methoxy-4,4-dimethylhex-2-enedioate
CID 12030917
3,5,5-Trimethyl-2-[(prop-2-en-1-yl)oxy]cyclohex-2-en-1-one
CID 12628105

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)oxyethyl prop-2-enoate?
The IUPAC name of 2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)oxyethyl prop-2-enoate (CID 159017271) is 2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)oxyethyl prop-2-enoate.
What is the SMILES notation for 2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)oxyethyl prop-2-enoate?
The canonical SMILES for 2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)oxyethyl prop-2-enoate is C=CC(=O)OCCOC1=C(C)CC(C)(C)CC1=O.
What is the InChIKey of 2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)oxyethyl prop-2-enoate?
The InChIKey is JTGDHGHFADHALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-5-12(16)17-6-7-18-13-10(2)8-14(3,4)9-11(13)15/h5H,1,6-9H2,2-4H3.
What are the key properties of 2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)oxyethyl prop-2-enoate?
2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)oxyethyl prop-2-enoate has a molecular weight of 252.31 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)oxyethyl prop-2-enoate is sourced from PubChem (CID 159017271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).