3-methylbutyl 2-methylideneoctanoate

C14H26O2 — CID 174563366

IUPAC3-methylbutyl 2-methylideneoctanoate
SMILESC=C(CCCCCC)C(=O)OCCC(C)C
InChIInChI=1S/C14H26O2/c1-5-6-7-8-9-13(4)14(15)16-11-10-12(2)3/h12H,4-11H2,1-3H3
InChIKeySTGLDNKTQYHDJY-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.10
Rot. Bonds9

About 3-methylbutyl 2-methylideneoctanoate

3-methylbutyl 2-methylideneoctanoate (PubChem CID 174563366) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 3-methylbutyl 2-methylideneoctanoate.

Molecular Properties

Compound Name3-methylbutyl 2-methylideneoctanoate
PubChem CID174563366
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name3-methylbutyl 2-methylideneoctanoate
SMILESC=C(CCCCCC)C(=O)OCCC(C)C
InChIInChI=1S/C14H26O2/c1-5-6-7-8-9-13(4)14(15)16-11-10-12(2)3/h12H,4-11H2,1-3H3
InChIKeySTGLDNKTQYHDJY-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.10
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

pentyl 5-methyl-2-methylidenehexanoate
CID 175083218
butyl 2-methylideneoctanoate
CID 23364330
octadecyl 2-methylideneicosanoate
CID 57219526
nonyl 2-methylideneundecanoate
CID 142441213
heptyl 2-methylideneundecanoate
CID 176549260
3-methylbutyl tetradecanoate;tetradecane
CID 174806569
3-methylbutyl nonadecanoate
CID 139899156
butyl 8,8-dihydroxy-2-methylideneoctanoate
CID 88685584
ethyl 2-methylideneicosanoate
CID 22336431
butyl 2-methylidenedecanoate;nitrous acid
CID 174807118
6-hydroxyhexyl 2-methylidenepentadecanoate
CID 87107597
nonyl 2-methylidenepentanoate
CID 90751965

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-methylideneoctanoate?
The IUPAC name of 3-methylbutyl 2-methylideneoctanoate (CID 174563366) is 3-methylbutyl 2-methylideneoctanoate.
What is the SMILES notation for 3-methylbutyl 2-methylideneoctanoate?
The canonical SMILES for 3-methylbutyl 2-methylideneoctanoate is C=C(CCCCCC)C(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl 2-methylideneoctanoate?
The InChIKey is STGLDNKTQYHDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-5-6-7-8-9-13(4)14(15)16-11-10-12(2)3/h12H,4-11H2,1-3H3.
What are the key properties of 3-methylbutyl 2-methylideneoctanoate?
3-methylbutyl 2-methylideneoctanoate has a molecular weight of 226.36 g/mol, XLogP of 4.10, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-methylideneoctanoate is sourced from PubChem (CID 174563366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).