2-ethylhexyl 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate

C16H22O4 — CID 20686430

IUPAC2-ethylhexyl 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
SMILESCCCCC(CC)COC(=O)C1=CC(=O)C(C)=CC1=O
InChIInChI=1S/C16H22O4/c1-4-6-7-12(5-2)10-20-16(19)13-9-14(17)11(3)8-15(13)18/h8-9,12H,4-7,10H2,1-3H3
InChIKeyNNXCKEUNIFNGQH-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.77
Rot. Bonds7

About 2-ethylhexyl 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate

2-ethylhexyl 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate (PubChem CID 20686430) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-ethylhexyl 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Name2-ethylhexyl 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
PubChem CID20686430
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name2-ethylhexyl 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
SMILESCCCCC(CC)COC(=O)C1=CC(=O)C(C)=CC1=O
InChIInChI=1S/C16H22O4/c1-4-6-7-12(5-2)10-20-16(19)13-9-14(17)11(3)8-15(13)18/h8-9,12H,4-7,10H2,1-3H3
InChIKeyNNXCKEUNIFNGQH-UHFFFAOYSA-N
XLogP2.77
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-acetyl-4-methyl-2-tridecenoate
CID 76619441
[(2S,6R)-2-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-6-yl]methyl butanoate
CID 44376021
(3,3-Dimethyl-6-oxocyclohexen-1-yl)methyl 5,5-dimethyl-2-oxocyclohexane-1-carboxylate
CID 134135331
(3,3-Dimethyl-6-oxocyclohexen-1-yl)methyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134155473
(4R,7E,11R)-7-methyl-10-propan-2-ylidene-4-prop-1-en-2-yl-12-oxabicyclo[9.2.1]tetradeca-1(14),7-diene-6,9,13-trione
CID 14263426
(4R,7Z,11R)-7-methyl-10-propan-2-ylidene-4-prop-1-en-2-yl-12-oxabicyclo[9.2.1]tetradeca-1(14),7-diene-6,9,13-trione
CID 14263427
[(E,4S,5R,8R)-4,6,8-trimethyl-3-oxoundec-6-en-5-yl] propanoate
CID 163021824
1-Cyclohexene-1-carboxylic acid, 4-methyl-6-oxo-, ethyl ester
CID 10821291
Cyclohexene-1,4-dicarboxylic acid dibutyl ester
CID 67041183
(4,4-dimethyl-6-oxocyclohexen-1-yl)methyl (E)-but-2-enoate
CID 13490448
(4,4-Dimethyl-6-oxocyclohexen-1-yl)methyl acetate
CID 44370297
Dipropan-2-yl 2-(cyclohexylmethylidene)propanedioate
CID 11208322

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of 2-ethylhexyl 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate (CID 20686430) is 2-ethylhexyl 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for 2-ethylhexyl 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for 2-ethylhexyl 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate is CCCCC(CC)COC(=O)C1=CC(=O)C(C)=CC1=O.
What is the InChIKey of 2-ethylhexyl 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
The InChIKey is NNXCKEUNIFNGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-6-7-12(5-2)10-20-16(19)13-9-14(17)11(3)8-15(13)18/h8-9,12H,4-7,10H2,1-3H3.
What are the key properties of 2-ethylhexyl 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
2-ethylhexyl 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 20686430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).