propan-2-yl hept-5-enoate

C10H18O2 — CID 123638530

IUPACpropan-2-yl hept-5-enoate
SMILESCC=CCCCC(=O)OC(C)C
InChIInChI=1S/C10H18O2/c1-4-5-6-7-8-10(11)12-9(2)3/h4-5,9H,6-8H2,1-3H3
InChIKeyLMPPOYVKJVJRTH-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.68
Rot. Bonds5

About propan-2-yl hept-5-enoate

propan-2-yl hept-5-enoate (PubChem CID 123638530) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is propan-2-yl hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl hept-5-enoate
PubChem CID123638530
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Namepropan-2-yl hept-5-enoate
SMILESCC=CCCCC(=O)OC(C)C
InChIInChI=1S/C10H18O2/c1-4-5-6-7-8-10(11)12-9(2)3/h4-5,9H,6-8H2,1-3H3
InChIKeyLMPPOYVKJVJRTH-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.68
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 propan-2-yl hept-5-enoate?
The IUPAC name of propan-2-yl hept-5-enoate (CID 123638530) is propan-2-yl hept-5-enoate.
What is the SMILES notation for propan-2-yl hept-5-enoate?
The canonical SMILES for propan-2-yl hept-5-enoate is CC=CCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl hept-5-enoate?
The InChIKey is LMPPOYVKJVJRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-5-6-7-8-10(11)12-9(2)3/h4-5,9H,6-8H2,1-3H3.
What are the key properties of propan-2-yl hept-5-enoate?
propan-2-yl hept-5-enoate has a molecular weight of 170.25 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl hept-5-enoate is sourced from PubChem (CID 123638530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).