pentyl 2-ethenyl-2-methylheptanoate

C15H28O2 — CID 87812089

IUPACpentyl 2-ethenyl-2-methylheptanoate
SMILESC=CC(C)(CCCCC)C(=O)OCCCCC
InChIInChI=1S/C15H28O2/c1-5-8-10-12-15(4,7-3)14(16)17-13-11-9-6-2/h7H,3,5-6,8-13H2,1-2,4H3
InChIKeyHWNCYLXJZBHZMB-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.49
Rot. Bonds10

About pentyl 2-ethenyl-2-methylheptanoate

pentyl 2-ethenyl-2-methylheptanoate (PubChem CID 87812089) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is pentyl 2-ethenyl-2-methylheptanoate.

Molecular Properties

Compound Namepentyl 2-ethenyl-2-methylheptanoate
PubChem CID87812089
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Namepentyl 2-ethenyl-2-methylheptanoate
SMILESC=CC(C)(CCCCC)C(=O)OCCCCC
InChIInChI=1S/C15H28O2/c1-5-8-10-12-15(4,7-3)14(16)17-13-11-9-6-2/h7H,3,5-6,8-13H2,1-2,4H3
InChIKeyHWNCYLXJZBHZMB-UHFFFAOYSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.49
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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Related Compounds

heptyl 2-hydroxy-2-methylbut-3-enoate
CID 20521944
undecyl 2-methyl-2-nonyltridecanoate
CID 175595362
decyl 2-methyl-2-pentyltetradecanoate
CID 175595411
dipentyl 2-methyl-2-prop-2-enylpropanedioate
CID 171777546
dipentyl 2,2,3,3-tetramethylbutanedioate
CID 151610972
tridecyl 2-butyl-2-methyldecanoate
CID 175549124
heptyl 2-butyl-2-methyloctanoate
CID 138503683
tetradecyl 2-butyl-2-methyldecanoate
CID 175595396
tridecyl 2,2-di(tridecyl)hexadecanoate
CID 175533725
hexyl 2,2-dihexyloctanoate
CID 90110386
octyl 2,2-dioctyldecanoate
CID 90110447
tetradecyl 2-methyl-2-propyldecanoate
CID 175595393

Frequently Asked Questions

What is the IUPAC name of pentyl 2-ethenyl-2-methylheptanoate?
The IUPAC name of pentyl 2-ethenyl-2-methylheptanoate (CID 87812089) is pentyl 2-ethenyl-2-methylheptanoate.
What is the SMILES notation for pentyl 2-ethenyl-2-methylheptanoate?
The canonical SMILES for pentyl 2-ethenyl-2-methylheptanoate is C=CC(C)(CCCCC)C(=O)OCCCCC.
What is the InChIKey of pentyl 2-ethenyl-2-methylheptanoate?
The InChIKey is HWNCYLXJZBHZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-5-8-10-12-15(4,7-3)14(16)17-13-11-9-6-2/h7H,3,5-6,8-13H2,1-2,4H3.
What are the key properties of pentyl 2-ethenyl-2-methylheptanoate?
pentyl 2-ethenyl-2-methylheptanoate has a molecular weight of 240.39 g/mol, XLogP of 4.49, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-ethenyl-2-methylheptanoate is sourced from PubChem (CID 87812089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).