oct-7-enyl prop-2-enoate

C11H18O2 — CID 86048830

IUPACoct-7-enyl prop-2-enoate
SMILESC=CCCCCCCOC(=O)C=C
InChIInChI=1S/C11H18O2/c1-3-5-6-7-8-9-10-13-11(12)4-2/h3-4H,1-2,5-10H2
InChIKeyCPDNTKSHDFTBDS-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.85
Rot. Bonds8

About oct-7-enyl prop-2-enoate

oct-7-enyl prop-2-enoate (PubChem CID 86048830) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is oct-7-enyl prop-2-enoate.

Molecular Properties

Compound Nameoct-7-enyl prop-2-enoate
PubChem CID86048830
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Nameoct-7-enyl prop-2-enoate
SMILESC=CCCCCCCOC(=O)C=C
InChIInChI=1S/C11H18O2/c1-3-5-6-7-8-9-10-13-11(12)4-2/h3-4H,1-2,5-10H2
InChIKeyCPDNTKSHDFTBDS-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oct-7-enyl prop-2-enoate?
The IUPAC name of oct-7-enyl prop-2-enoate (CID 86048830) is oct-7-enyl prop-2-enoate.
What is the SMILES notation for oct-7-enyl prop-2-enoate?
The canonical SMILES for oct-7-enyl prop-2-enoate is C=CCCCCCCOC(=O)C=C.
What is the InChIKey of oct-7-enyl prop-2-enoate?
The InChIKey is CPDNTKSHDFTBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-3-5-6-7-8-9-10-13-11(12)4-2/h3-4H,1-2,5-10H2.
What are the key properties of oct-7-enyl prop-2-enoate?
oct-7-enyl prop-2-enoate has a molecular weight of 182.26 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oct-7-enyl prop-2-enoate is sourced from PubChem (CID 86048830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).