prop-2-enyl heptanoate

C10H18O2 — CID 8878

IUPACprop-2-enyl heptanoate
SMILESC=CCOC(=O)CCCCCC
InChIInChI=1S/C10H18O2/c1-3-5-6-7-8-10(11)12-9-4-2/h4H,2-3,5-9H2,1H3
InChIKeySJWKGDGUQTWDRV-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.69
Rot. Bonds7

About prop-2-enyl heptanoate

prop-2-enyl heptanoate (PubChem CID 8878) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is prop-2-enyl heptanoate.

Molecular Properties

Compound Nameprop-2-enyl heptanoate
PubChem CID8878
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Nameprop-2-enyl heptanoate
SMILESC=CCOC(=O)CCCCCC
InChIInChI=1S/C10H18O2/c1-3-5-6-7-8-10(11)12-9-4-2/h4H,2-3,5-9H2,1H3
InChIKeySJWKGDGUQTWDRV-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.69
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'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl heptanoate?
The IUPAC name of prop-2-enyl heptanoate (CID 8878) is prop-2-enyl heptanoate.
What is the SMILES notation for prop-2-enyl heptanoate?
The canonical SMILES for prop-2-enyl heptanoate is C=CCOC(=O)CCCCCC.
What is the InChIKey of prop-2-enyl heptanoate?
The InChIKey is SJWKGDGUQTWDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-3-5-6-7-8-10(11)12-9-4-2/h4H,2-3,5-9H2,1H3.
What are the key properties of prop-2-enyl heptanoate?
prop-2-enyl heptanoate has a molecular weight of 170.25 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl heptanoate is sourced from PubChem (CID 8878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).