cyclohexyl (E)-but-2-enoate

C10H16O2 — CID 5366040

IUPACcyclohexyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OC1CCCCC1
InChIInChI=1S/C10H16O2/c1-2-6-10(11)12-9-7-4-3-5-8-9/h2,6,9H,3-5,7-8H2,1H3/b6-2+
InChIKeyZUMGBVSYIVKLDH-QHHAFSJGSA-N
MW168.24 g/mol
LogP2.44
Rot. Bonds2

About cyclohexyl (E)-but-2-enoate

cyclohexyl (E)-but-2-enoate (PubChem CID 5366040) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is cyclohexyl (E)-but-2-enoate.

Molecular Properties

Compound Namecyclohexyl (E)-but-2-enoate
PubChem CID5366040
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Namecyclohexyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OC1CCCCC1
InChIInChI=1S/C10H16O2/c1-2-6-10(11)12-9-7-4-3-5-8-9/h2,6,9H,3-5,7-8H2,1H3/b6-2+
InChIKeyZUMGBVSYIVKLDH-QHHAFSJGSA-N
XLogP2.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze cyclohexyl (E)-but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cyclohexyl acrylate
CID 18298
Dihexyl fumarate
CID 5271574
Hexyl crotonate
CID 5366038
Monocyclohexyl fumarate
CID 5717084
Dicyclohexyl maleate
CID 5354318
Dihexyl maleate
CID 5271573
2-Butenoic acid, octyl ester
CID 90848
Hexyl 2-butenoate, (2Z)-
CID 5356908
2-Butenoic acid, pentyl ester
CID 6045488
1-Cyclohexylethyl 2-butenoate
CID 107073
Dicyclohexyl but-2-enedioate
CID 73952
2,4-Hexadienoic acid, cyclohexyl ester
CID 6444753

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (E)-but-2-enoate?
The IUPAC name of cyclohexyl (E)-but-2-enoate (CID 5366040) is cyclohexyl (E)-but-2-enoate.
What is the SMILES notation for cyclohexyl (E)-but-2-enoate?
The canonical SMILES for cyclohexyl (E)-but-2-enoate is C/C=C/C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl (E)-but-2-enoate?
The InChIKey is ZUMGBVSYIVKLDH-QHHAFSJGSA-N. The full InChI is InChI=1S/C10H16O2/c1-2-6-10(11)12-9-7-4-3-5-8-9/h2,6,9H,3-5,7-8H2,1H3/b6-2+.
What are the key properties of cyclohexyl (E)-but-2-enoate?
cyclohexyl (E)-but-2-enoate has a molecular weight of 168.24 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (E)-but-2-enoate is sourced from PubChem (CID 5366040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).