methyl 2-propan-2-ylidenehexanoate

C10H18O2 — CID 13465716

IUPACmethyl 2-propan-2-ylidenehexanoate
SMILESCCCCC(C(=O)OC)=C(C)C
InChIInChI=1S/C10H18O2/c1-5-6-7-9(8(2)3)10(11)12-4/h5-7H2,1-4H3
InChIKeyUBMMGXRLJJZEFR-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.69
Rot. Bonds4

About methyl 2-propan-2-ylidenehexanoate

methyl 2-propan-2-ylidenehexanoate (PubChem CID 13465716) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is methyl 2-propan-2-ylidenehexanoate.

Molecular Properties

Compound Namemethyl 2-propan-2-ylidenehexanoate
PubChem CID13465716
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Namemethyl 2-propan-2-ylidenehexanoate
SMILESCCCCC(C(=O)OC)=C(C)C
InChIInChI=1S/C10H18O2/c1-5-6-7-9(8(2)3)10(11)12-4/h5-7H2,1-4H3
InChIKeyUBMMGXRLJJZEFR-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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 methyl 2-propan-2-ylidenehexanoate?
The IUPAC name of methyl 2-propan-2-ylidenehexanoate (CID 13465716) is methyl 2-propan-2-ylidenehexanoate.
What is the SMILES notation for methyl 2-propan-2-ylidenehexanoate?
The canonical SMILES for methyl 2-propan-2-ylidenehexanoate is CCCCC(C(=O)OC)=C(C)C.
What is the InChIKey of methyl 2-propan-2-ylidenehexanoate?
The InChIKey is UBMMGXRLJJZEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-6-7-9(8(2)3)10(11)12-4/h5-7H2,1-4H3.
What are the key properties of methyl 2-propan-2-ylidenehexanoate?
methyl 2-propan-2-ylidenehexanoate has a molecular weight of 170.25 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-propan-2-ylidenehexanoate is sourced from PubChem (CID 13465716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).