octan-3-yl prop-2-enoate

C11H20O2 — CID 15748566

IUPACoctan-3-yl prop-2-enoate
SMILESC=CC(=O)OC(CC)CCCCC
InChIInChI=1S/C11H20O2/c1-4-7-8-9-10(5-2)13-11(12)6-3/h6,10H,3-5,7-9H2,1-2H3
InChIKeyDNPFOADIPJWGQH-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.07
Rot. Bonds7

About octan-3-yl prop-2-enoate

octan-3-yl prop-2-enoate (PubChem CID 15748566) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is octan-3-yl prop-2-enoate.

Molecular Properties

Compound Nameoctan-3-yl prop-2-enoate
PubChem CID15748566
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Nameoctan-3-yl prop-2-enoate
SMILESC=CC(=O)OC(CC)CCCCC
InChIInChI=1S/C11H20O2/c1-4-7-8-9-10(5-2)13-11(12)6-3/h6,10H,3-5,7-9H2,1-2H3
InChIKeyDNPFOADIPJWGQH-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.07
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 octan-3-yl prop-2-enoate?
The IUPAC name of octan-3-yl prop-2-enoate (CID 15748566) is octan-3-yl prop-2-enoate.
What is the SMILES notation for octan-3-yl prop-2-enoate?
The canonical SMILES for octan-3-yl prop-2-enoate is C=CC(=O)OC(CC)CCCCC.
What is the InChIKey of octan-3-yl prop-2-enoate?
The InChIKey is DNPFOADIPJWGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-4-7-8-9-10(5-2)13-11(12)6-3/h6,10H,3-5,7-9H2,1-2H3.
What are the key properties of octan-3-yl prop-2-enoate?
octan-3-yl prop-2-enoate has a molecular weight of 184.28 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octan-3-yl prop-2-enoate is sourced from PubChem (CID 15748566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).