octyl prop-2-enoate

C11H20O2 — CID 17258

IUPACoctyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCC
InChIInChI=1S/C11H20O2/c1-3-5-6-7-8-9-10-13-11(12)4-2/h4H,2-3,5-10H2,1H3
InChIKeyANISOHQJBAQUQP-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.08
Rot. Bonds8

About octyl prop-2-enoate

octyl prop-2-enoate (PubChem CID 17258) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is octyl prop-2-enoate.

Molecular Properties

Compound Nameoctyl prop-2-enoate
PubChem CID17258
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Nameoctyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCC
InChIInChI=1S/C11H20O2/c1-3-5-6-7-8-9-10-13-11(12)4-2/h4H,2-3,5-10H2,1H3
InChIKeyANISOHQJBAQUQP-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octyl prop-2-enoate?
The IUPAC name of octyl prop-2-enoate (CID 17258) is octyl prop-2-enoate.
What is the SMILES notation for octyl prop-2-enoate?
The canonical SMILES for octyl prop-2-enoate is C=CC(=O)OCCCCCCCC.
What is the InChIKey of octyl prop-2-enoate?
The InChIKey is ANISOHQJBAQUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-3-5-6-7-8-9-10-13-11(12)4-2/h4H,2-3,5-10H2,1H3.
What are the key properties of octyl prop-2-enoate?
octyl prop-2-enoate has a molecular weight of 184.28 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl prop-2-enoate is sourced from PubChem (CID 17258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).