[1-[(E)-but-2-enoyl]cyclohexyl] acetate

C12H18O3 — CID 121009874

IUPAC[1-[(E)-but-2-enoyl]cyclohexyl] acetate
SMILESC/C=C/C(=O)C1(OC(C)=O)CCCCC1
InChIInChI=1S/C12H18O3/c1-3-7-11(14)12(15-10(2)13)8-5-4-6-9-12/h3,7H,4-6,8-9H2,1-2H3/b7-3+
InChIKeyJZNFUFLVAFGFGZ-XVNBXDOJSA-N
MW210.27 g/mol
LogP2.40
Rot. Bonds3

About [1-[(E)-but-2-enoyl]cyclohexyl] acetate

[1-[(E)-but-2-enoyl]cyclohexyl] acetate (PubChem CID 121009874) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is [1-[(E)-but-2-enoyl]cyclohexyl] acetate.

Molecular Properties

Compound Name[1-[(E)-but-2-enoyl]cyclohexyl] acetate
PubChem CID121009874
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name[1-[(E)-but-2-enoyl]cyclohexyl] acetate
SMILESC/C=C/C(=O)C1(OC(C)=O)CCCCC1
InChIInChI=1S/C12H18O3/c1-3-7-11(14)12(15-10(2)13)8-5-4-6-9-12/h3,7H,4-6,8-9H2,1-2H3/b7-3+
InChIKeyJZNFUFLVAFGFGZ-XVNBXDOJSA-N
XLogP2.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.40
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

(2E)-1-(1-hydroxycyclohexyl)-2-buten-1-one
CID 12596917
2-Methyl-1-oxaspiro[4.5]dec-2-en-4-one
CID 12671964
Methyl (4-vinyl-4-ethoxalyl-1-cyclohexenyl)oxo-acetate
CID 129739907
[(2S)-1-(cyclohexen-1-yl)-1-oxopent-4-en-2-yl] acetate
CID 134963834
(1-Hexyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 134994779
Bbbfciwralhcai-uhfffaoysa-
CID 12129273
[(E)-5-cyclohexyl-2-methyl-3-oxopent-4-en-2-yl] acetate
CID 23564160
(1-Acetyl-4-methylcyclohex-3-en-1-yl) acetate
CID 101526883
(1-Methyl-2-oxocyclohex-3-en-1-yl) acetate
CID 132085062
(1,3-Dimethyl-2-oxocyclohex-3-en-1-yl) acetate
CID 145395489
(1-Methyl-14-oxocyclotetradec-5-en-1-yl) acetate
CID 150822848
(1-Acetyl-4-methylcyclohex-3-en-1-yl) pentanoate
CID 155474130

Frequently Asked Questions

What is the IUPAC name of [1-[(E)-but-2-enoyl]cyclohexyl] acetate?
The IUPAC name of [1-[(E)-but-2-enoyl]cyclohexyl] acetate (CID 121009874) is [1-[(E)-but-2-enoyl]cyclohexyl] acetate.
What is the SMILES notation for [1-[(E)-but-2-enoyl]cyclohexyl] acetate?
The canonical SMILES for [1-[(E)-but-2-enoyl]cyclohexyl] acetate is C/C=C/C(=O)C1(OC(C)=O)CCCCC1.
What is the InChIKey of [1-[(E)-but-2-enoyl]cyclohexyl] acetate?
The InChIKey is JZNFUFLVAFGFGZ-XVNBXDOJSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-7-11(14)12(15-10(2)13)8-5-4-6-9-12/h3,7H,4-6,8-9H2,1-2H3/b7-3+.
What are the key properties of [1-[(E)-but-2-enoyl]cyclohexyl] acetate?
[1-[(E)-but-2-enoyl]cyclohexyl] acetate has a molecular weight of 210.27 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-but-2-enoyl]cyclohexyl] acetate is sourced from PubChem (CID 121009874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).