7-methyloct-7-enyl 2-methylprop-2-enoate

C13H22O2 — CID 54224103

IUPAC7-methyloct-7-enyl 2-methylprop-2-enoate
SMILESC=C(C)CCCCCCOC(=O)C(=C)C
InChIInChI=1S/C13H22O2/c1-11(2)9-7-5-6-8-10-15-13(14)12(3)4/h1,3,5-10H2,2,4H3
InChIKeyQEQPHQJBLURTQH-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.63
Rot. Bonds8

About 7-methyloct-7-enyl 2-methylprop-2-enoate

7-methyloct-7-enyl 2-methylprop-2-enoate (PubChem CID 54224103) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 7-methyloct-7-enyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name7-methyloct-7-enyl 2-methylprop-2-enoate
PubChem CID54224103
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name7-methyloct-7-enyl 2-methylprop-2-enoate
SMILESC=C(C)CCCCCCOC(=O)C(=C)C
InChIInChI=1S/C13H22O2/c1-11(2)9-7-5-6-8-10-15-13(14)12(3)4/h1,3,5-10H2,2,4H3
InChIKeyQEQPHQJBLURTQH-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.63
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
9-(2-methylprop-2-enoyloxy)nonanoic acid
CID 58887171
14-(2-methylprop-2-enoyloxy)tetradecanoic acid
CID 139687613
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
(13-hydrazinyl-13-oxotridecyl) 2-methylprop-2-enoate
CID 87973462
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate
CID 90169594
octatetracontyl 2-methylprop-2-enoate
CID 141233444
10-(3-methylbuta-1,3-dien-2-yloxy)decyl 2-methylprop-2-enoate
CID 176866150
7-methoxyheptyl 2-methylprop-2-enoate
CID 58788817
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054

Frequently Asked Questions

What is the IUPAC name of 7-methyloct-7-enyl 2-methylprop-2-enoate?
The IUPAC name of 7-methyloct-7-enyl 2-methylprop-2-enoate (CID 54224103) is 7-methyloct-7-enyl 2-methylprop-2-enoate.
What is the SMILES notation for 7-methyloct-7-enyl 2-methylprop-2-enoate?
The canonical SMILES for 7-methyloct-7-enyl 2-methylprop-2-enoate is C=C(C)CCCCCCOC(=O)C(=C)C.
What is the InChIKey of 7-methyloct-7-enyl 2-methylprop-2-enoate?
The InChIKey is QEQPHQJBLURTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-11(2)9-7-5-6-8-10-15-13(14)12(3)4/h1,3,5-10H2,2,4H3.
What are the key properties of 7-methyloct-7-enyl 2-methylprop-2-enoate?
7-methyloct-7-enyl 2-methylprop-2-enoate has a molecular weight of 210.32 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyloct-7-enyl 2-methylprop-2-enoate is sourced from PubChem (CID 54224103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).