ethenyl 2-methyl-2-propylheptanoate

C13H24O2 — CID 146579738

IUPACethenyl 2-methyl-2-propylheptanoate
SMILESC=COC(=O)C(C)(CCC)CCCCC
InChIInChI=1S/C13H24O2/c1-5-8-9-11-13(4,10-6-2)12(14)15-7-3/h7H,3,5-6,8-11H2,1-2,4H3
InChIKeyBHKCWLZPELSFCU-UHFFFAOYSA-N
MW212.33 g/mol
LogP4.06
Rot. Bonds8

About ethenyl 2-methyl-2-propylheptanoate

ethenyl 2-methyl-2-propylheptanoate (PubChem CID 146579738) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is ethenyl 2-methyl-2-propylheptanoate.

Molecular Properties

Compound Nameethenyl 2-methyl-2-propylheptanoate
PubChem CID146579738
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Nameethenyl 2-methyl-2-propylheptanoate
SMILESC=COC(=O)C(C)(CCC)CCCCC
InChIInChI=1S/C13H24O2/c1-5-8-9-11-13(4,10-6-2)12(14)15-7-3/h7H,3,5-6,8-11H2,1-2,4H3
InChIKeyBHKCWLZPELSFCU-UHFFFAOYSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tetradecyl 2-methyl-2-propyldecanoate
CID 175595393
tetradecyl 2-methyl-2-propylundecanoate
CID 175595471
ethenyl 2-(hydroxymethyl)-2-methylbutanoate
CID 58709244
(2-hydroxy-3-prop-2-enoxypropyl) 2-methyl-2-propylhexanoate
CID 169099011
undecyl 2-methyl-2-nonyltridecanoate
CID 175595362
decyl 2-methyl-2-pentyltetradecanoate
CID 175595411
4-methylheptan-4-yl 2-methyl-2-propylhexanoate
CID 170297698
tetradecyl 2-butyl-2-methyldecanoate
CID 175595396
heptyl 2-butyl-2-methyloctanoate
CID 138503683
tridecyl 2-butyl-2-methyldecanoate
CID 175549124
ethenyl acetate;heptane
CID 19104449
ethenyl acetate;octadecane
CID 161470611

Frequently Asked Questions

What is the IUPAC name of ethenyl 2-methyl-2-propylheptanoate?
The IUPAC name of ethenyl 2-methyl-2-propylheptanoate (CID 146579738) is ethenyl 2-methyl-2-propylheptanoate.
What is the SMILES notation for ethenyl 2-methyl-2-propylheptanoate?
The canonical SMILES for ethenyl 2-methyl-2-propylheptanoate is C=COC(=O)C(C)(CCC)CCCCC.
What is the InChIKey of ethenyl 2-methyl-2-propylheptanoate?
The InChIKey is BHKCWLZPELSFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-5-8-9-11-13(4,10-6-2)12(14)15-7-3/h7H,3,5-6,8-11H2,1-2,4H3.
What are the key properties of ethenyl 2-methyl-2-propylheptanoate?
ethenyl 2-methyl-2-propylheptanoate has a molecular weight of 212.33 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 2-methyl-2-propylheptanoate is sourced from PubChem (CID 146579738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).