ethyl 2-(cyclohexen-1-yl)hex-5-enoate

C14H22O2 — CID 134900907

IUPACethyl 2-(cyclohexen-1-yl)hex-5-enoate
SMILESC=CCCC(C(=O)OCC)C1=CCCCC1
InChIInChI=1S/C14H22O2/c1-3-5-11-13(14(15)16-4-2)12-9-7-6-8-10-12/h3,9,13H,1,4-8,10-11H2,2H3
InChIKeyBAINQDHZKNWMRX-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.63
Rot. Bonds6

About ethyl 2-(cyclohexen-1-yl)hex-5-enoate

ethyl 2-(cyclohexen-1-yl)hex-5-enoate (PubChem CID 134900907) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is ethyl 2-(cyclohexen-1-yl)hex-5-enoate.

Molecular Properties

Compound Nameethyl 2-(cyclohexen-1-yl)hex-5-enoate
PubChem CID134900907
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Nameethyl 2-(cyclohexen-1-yl)hex-5-enoate
SMILESC=CCCC(C(=O)OCC)C1=CCCCC1
InChIInChI=1S/C14H22O2/c1-3-5-11-13(14(15)16-4-2)12-9-7-6-8-10-12/h3,9,13H,1,4-8,10-11H2,2H3
InChIKeyBAINQDHZKNWMRX-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclohexen-1-yl)hex-5-enoate?
The IUPAC name of ethyl 2-(cyclohexen-1-yl)hex-5-enoate (CID 134900907) is ethyl 2-(cyclohexen-1-yl)hex-5-enoate.
What is the SMILES notation for ethyl 2-(cyclohexen-1-yl)hex-5-enoate?
The canonical SMILES for ethyl 2-(cyclohexen-1-yl)hex-5-enoate is C=CCCC(C(=O)OCC)C1=CCCCC1.
What is the InChIKey of ethyl 2-(cyclohexen-1-yl)hex-5-enoate?
The InChIKey is BAINQDHZKNWMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-3-5-11-13(14(15)16-4-2)12-9-7-6-8-10-12/h3,9,13H,1,4-8,10-11H2,2H3.
What are the key properties of ethyl 2-(cyclohexen-1-yl)hex-5-enoate?
ethyl 2-(cyclohexen-1-yl)hex-5-enoate has a molecular weight of 222.33 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclohexen-1-yl)hex-5-enoate is sourced from PubChem (CID 134900907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).