butyl 2-methylideneoctanoate

C13H24O2 — CID 23364330

IUPACbutyl 2-methylideneoctanoate
SMILESC=C(CCCCCC)C(=O)OCCCC
InChIInChI=1S/C13H24O2/c1-4-6-8-9-10-12(3)13(14)15-11-7-5-2/h3-11H2,1-2H3
InChIKeyJKZMQJKFZKUDLT-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.86
Rot. Bonds9

About butyl 2-methylideneoctanoate

butyl 2-methylideneoctanoate (PubChem CID 23364330) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is butyl 2-methylideneoctanoate.

Molecular Properties

Compound Namebutyl 2-methylideneoctanoate
PubChem CID23364330
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Namebutyl 2-methylideneoctanoate
SMILESC=C(CCCCCC)C(=O)OCCCC
InChIInChI=1S/C13H24O2/c1-4-6-8-9-10-12(3)13(14)15-11-7-5-2/h3-11H2,1-2H3
InChIKeyJKZMQJKFZKUDLT-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

nonyl 2-methylideneundecanoate
CID 142441213
heptyl 2-methylideneundecanoate
CID 176549260
octadecyl 2-methylideneicosanoate
CID 57219526
butyl 2-methylidenedecanoate;nitrous acid
CID 174807118
6-hydroxyhexyl 2-methylidenepentadecanoate
CID 87107597
nonyl 2-methylidenepentanoate
CID 90751965
nonyl 2-methylidenedodecanoate;prop-2-enoic acid
CID 135390219
butyl 8,8-dihydroxy-2-methylideneoctanoate
CID 88685584
ethyl 2-methylideneicosanoate
CID 22336431
dodecyl 4-hydroxy-2-methylidenebutanoate
CID 161475812
ethene;ethyl 2-methylideneoctanoate
CID 87556875
3-methylbutyl 2-methylideneoctanoate
CID 174563366

Frequently Asked Questions

What is the IUPAC name of butyl 2-methylideneoctanoate?
The IUPAC name of butyl 2-methylideneoctanoate (CID 23364330) is butyl 2-methylideneoctanoate.
What is the SMILES notation for butyl 2-methylideneoctanoate?
The canonical SMILES for butyl 2-methylideneoctanoate is C=C(CCCCCC)C(=O)OCCCC.
What is the InChIKey of butyl 2-methylideneoctanoate?
The InChIKey is JKZMQJKFZKUDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-4-6-8-9-10-12(3)13(14)15-11-7-5-2/h3-11H2,1-2H3.
What are the key properties of butyl 2-methylideneoctanoate?
butyl 2-methylideneoctanoate has a molecular weight of 212.33 g/mol, XLogP of 3.86, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methylideneoctanoate is sourced from PubChem (CID 23364330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).