(4,4-dimethyl-6-oxocyclohexen-1-yl)methyl (E)-but-2-enoate

C13H18O3 — CID 13490448

IUPAC(4,4-dimethyl-6-oxocyclohexen-1-yl)methyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC1=CCC(C)(C)CC1=O
InChIInChI=1S/C13H18O3/c1-4-5-12(15)16-9-10-6-7-13(2,3)8-11(10)14/h4-6H,7-9H2,1-3H3/b5-4+
InChIKeySBILYBYVAZOKLZ-SNAWJCMRSA-N
MW222.28 g/mol
LogP2.42
Rot. Bonds3

About (4,4-dimethyl-6-oxocyclohexen-1-yl)methyl (E)-but-2-enoate

(4,4-dimethyl-6-oxocyclohexen-1-yl)methyl (E)-but-2-enoate (PubChem CID 13490448) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (4,4-dimethyl-6-oxocyclohexen-1-yl)methyl (E)-but-2-enoate.

Molecular Properties

Compound Name(4,4-dimethyl-6-oxocyclohexen-1-yl)methyl (E)-but-2-enoate
PubChem CID13490448
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(4,4-dimethyl-6-oxocyclohexen-1-yl)methyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC1=CCC(C)(C)CC1=O
InChIInChI=1S/C13H18O3/c1-4-5-12(15)16-9-10-6-7-13(2,3)8-11(10)14/h4-6H,7-9H2,1-3H3/b5-4+
InChIKeySBILYBYVAZOKLZ-SNAWJCMRSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.42
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

2-(4,4-dimethyl-6-oxocyclohexen-1-yl)acetic acid
CID 13490446
benzyl (E)-but-2-enoate
CID 5356259
methyl 4,4-dimethyl-6-oxocyclohexene-1-carboxylate
CID 86157121
[(2Z)-2-[(3E)-3,6,6-trimethyl-8-oxocyclooct-3-en-1-ylidene]ethyl] acetate
CID 11010388
(2-methyloxiran-2-yl)methyl but-2-enoate
CID 85377354
1-(4,4-dimethylcyclopenten-1-yl)hex-4-en-1-one
CID 154169281
ethyl (E)-but-2-enoate;methanamine
CID 88817268
3-methylbutyl (Z)-but-2-enoate
CID 93481892
[3-[(Z)-but-2-enoyl]oxy-2-[[(Z)-but-2-enoyl]oxymethyl]propyl] (Z)-but-2-enoate
CID 101312278
2-[(E)-but-2-enoyl]oxyethyl (E)-but-2-enoate;ethane-1,2-diol
CID 87089825
cyclopropylmethyl (E)-but-2-enoate
CID 15625753
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-but-2-enoate
CID 2507898

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-6-oxocyclohexen-1-yl)methyl (E)-but-2-enoate?
The IUPAC name of (4,4-dimethyl-6-oxocyclohexen-1-yl)methyl (E)-but-2-enoate (CID 13490448) is (4,4-dimethyl-6-oxocyclohexen-1-yl)methyl (E)-but-2-enoate.
What is the SMILES notation for (4,4-dimethyl-6-oxocyclohexen-1-yl)methyl (E)-but-2-enoate?
The canonical SMILES for (4,4-dimethyl-6-oxocyclohexen-1-yl)methyl (E)-but-2-enoate is C/C=C/C(=O)OCC1=CCC(C)(C)CC1=O.
What is the InChIKey of (4,4-dimethyl-6-oxocyclohexen-1-yl)methyl (E)-but-2-enoate?
The InChIKey is SBILYBYVAZOKLZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-5-12(15)16-9-10-6-7-13(2,3)8-11(10)14/h4-6H,7-9H2,1-3H3/b5-4+.
What are the key properties of (4,4-dimethyl-6-oxocyclohexen-1-yl)methyl (E)-but-2-enoate?
(4,4-dimethyl-6-oxocyclohexen-1-yl)methyl (E)-but-2-enoate has a molecular weight of 222.28 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-6-oxocyclohexen-1-yl)methyl (E)-but-2-enoate is sourced from PubChem (CID 13490448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).