cyclohex-3-en-1-ylmethyl propanoate

C10H16O2 — CID 20571568

IUPACcyclohex-3-en-1-ylmethyl propanoate
SMILESCCC(=O)OCC1CC=CCC1
InChIInChI=1S/C10H16O2/c1-2-10(11)12-8-9-6-4-3-5-7-9/h3-4,9H,2,5-8H2,1H3
InChIKeyXVVHRXWGVPXREQ-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.30
Rot. Bonds3

About cyclohex-3-en-1-ylmethyl propanoate

cyclohex-3-en-1-ylmethyl propanoate (PubChem CID 20571568) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is cyclohex-3-en-1-ylmethyl propanoate.

Molecular Properties

Compound Namecyclohex-3-en-1-ylmethyl propanoate
PubChem CID20571568
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Namecyclohex-3-en-1-ylmethyl propanoate
SMILESCCC(=O)OCC1CC=CCC1
InChIInChI=1S/C10H16O2/c1-2-10(11)12-8-9-6-4-3-5-7-9/h3-4,9H,2,5-8H2,1H3
InChIKeyXVVHRXWGVPXREQ-UHFFFAOYSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.30
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 cyclohex-3-en-1-ylmethyl propanoate?
The IUPAC name of cyclohex-3-en-1-ylmethyl propanoate (CID 20571568) is cyclohex-3-en-1-ylmethyl propanoate.
What is the SMILES notation for cyclohex-3-en-1-ylmethyl propanoate?
The canonical SMILES for cyclohex-3-en-1-ylmethyl propanoate is CCC(=O)OCC1CC=CCC1.
What is the InChIKey of cyclohex-3-en-1-ylmethyl propanoate?
The InChIKey is XVVHRXWGVPXREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-2-10(11)12-8-9-6-4-3-5-7-9/h3-4,9H,2,5-8H2,1H3.
What are the key properties of cyclohex-3-en-1-ylmethyl propanoate?
cyclohex-3-en-1-ylmethyl propanoate has a molecular weight of 168.24 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-3-en-1-ylmethyl propanoate is sourced from PubChem (CID 20571568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).