propan-2-yl heptanoate

C10H20O2 — CID 520710

IUPACpropan-2-yl heptanoate
SMILESCCCCCCC(=O)OC(C)C
InChIInChI=1S/C10H20O2/c1-4-5-6-7-8-10(11)12-9(2)3/h9H,4-8H2,1-3H3
InChIKeyRMQUEHVMCJEEOS-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.91
Rot. Bonds6

About propan-2-yl heptanoate

propan-2-yl heptanoate (PubChem CID 520710) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is propan-2-yl heptanoate.

Molecular Properties

Compound Namepropan-2-yl heptanoate
PubChem CID520710
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Namepropan-2-yl heptanoate
SMILESCCCCCCC(=O)OC(C)C
InChIInChI=1S/C10H20O2/c1-4-5-6-7-8-10(11)12-9(2)3/h9H,4-8H2,1-3H3
InChIKeyRMQUEHVMCJEEOS-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl heptanoate?
The IUPAC name of propan-2-yl heptanoate (CID 520710) is propan-2-yl heptanoate.
What is the SMILES notation for propan-2-yl heptanoate?
The canonical SMILES for propan-2-yl heptanoate is CCCCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl heptanoate?
The InChIKey is RMQUEHVMCJEEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-4-5-6-7-8-10(11)12-9(2)3/h9H,4-8H2,1-3H3.
What are the key properties of propan-2-yl heptanoate?
propan-2-yl heptanoate has a molecular weight of 172.27 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl heptanoate is sourced from PubChem (CID 520710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).