propyl 2-methylidenehexanoate

C10H18O2 — CID 12684704

IUPACpropyl 2-methylidenehexanoate
SMILESC=C(CCCC)C(=O)OCCC
InChIInChI=1S/C10H18O2/c1-4-6-7-9(3)10(11)12-8-5-2/h3-8H2,1-2H3
InChIKeyLCGYTEAODKQUCI-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.69
Rot. Bonds6

About propyl 2-methylidenehexanoate

propyl 2-methylidenehexanoate (PubChem CID 12684704) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is propyl 2-methylidenehexanoate.

Molecular Properties

Compound Namepropyl 2-methylidenehexanoate
PubChem CID12684704
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Namepropyl 2-methylidenehexanoate
SMILESC=C(CCCC)C(=O)OCCC
InChIInChI=1S/C10H18O2/c1-4-6-7-9(3)10(11)12-8-5-2/h3-8H2,1-2H3
InChIKeyLCGYTEAODKQUCI-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl 2-methylidenehexanoate?
The IUPAC name of propyl 2-methylidenehexanoate (CID 12684704) is propyl 2-methylidenehexanoate.
What is the SMILES notation for propyl 2-methylidenehexanoate?
The canonical SMILES for propyl 2-methylidenehexanoate is C=C(CCCC)C(=O)OCCC.
What is the InChIKey of propyl 2-methylidenehexanoate?
The InChIKey is LCGYTEAODKQUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-6-7-9(3)10(11)12-8-5-2/h3-8H2,1-2H3.
What are the key properties of propyl 2-methylidenehexanoate?
propyl 2-methylidenehexanoate has a molecular weight of 170.25 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-methylidenehexanoate is sourced from PubChem (CID 12684704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).