3-methylpentan-3-yl 2-methylidenebutanoate

C11H20O2 — CID 156770759

IUPAC3-methylpentan-3-yl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC(C)(CC)CC
InChIInChI=1S/C11H20O2/c1-6-9(4)10(12)13-11(5,7-2)8-3/h4,6-8H2,1-3,5H3
InChIKeyKKAYQLOAHSWDQQ-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.07
Rot. Bonds5

About 3-methylpentan-3-yl 2-methylidenebutanoate

3-methylpentan-3-yl 2-methylidenebutanoate (PubChem CID 156770759) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 3-methylpentan-3-yl 2-methylidenebutanoate.

Molecular Properties

Compound Name3-methylpentan-3-yl 2-methylidenebutanoate
PubChem CID156770759
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name3-methylpentan-3-yl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC(C)(CC)CC
InChIInChI=1S/C11H20O2/c1-6-9(4)10(12)13-11(5,7-2)8-3/h4,6-8H2,1-3,5H3
InChIKeyKKAYQLOAHSWDQQ-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methylpentan-3-yl 2-(hydroxymethyl)prop-2-enoate
CID 102381313
2,3,4-trimethylpentan-3-yl 2-methylidenebutanoate
CID 156770773
2,3,4-trimethylpentan-2-yl 2-methylidenebutanoate
CID 156770743
[4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butan-2-yl] 2-methylidenebutanoate
CID 59217566
(2-methyl-1-methylsulfanylbutan-2-yl) 2-methylprop-2-enoate
CID 20643704
bis(3-methylpentan-3-yl) butanedioate
CID 141267008
3-ethylpentan-3-yl 4,4-dimethyl-2-methylidenepentanoate
CID 130227839
3,4,4-trimethylpentan-2-yl 2-methylidenebutanoate
CID 156770840
3-methylpentan-3-yl 2-methylpropanoate
CID 59491986
3-methylpentan-3-yl 2,2-dimethylbutanoate
CID 22895611
hydron;methyl 2-methylidenebutanoate
CID 174760127
bis(3-methylpentan-3-yl) hexanedioate
CID 141267007

Frequently Asked Questions

What is the IUPAC name of 3-methylpentan-3-yl 2-methylidenebutanoate?
The IUPAC name of 3-methylpentan-3-yl 2-methylidenebutanoate (CID 156770759) is 3-methylpentan-3-yl 2-methylidenebutanoate.
What is the SMILES notation for 3-methylpentan-3-yl 2-methylidenebutanoate?
The canonical SMILES for 3-methylpentan-3-yl 2-methylidenebutanoate is C=C(CC)C(=O)OC(C)(CC)CC.
What is the InChIKey of 3-methylpentan-3-yl 2-methylidenebutanoate?
The InChIKey is KKAYQLOAHSWDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-6-9(4)10(12)13-11(5,7-2)8-3/h4,6-8H2,1-3,5H3.
What are the key properties of 3-methylpentan-3-yl 2-methylidenebutanoate?
3-methylpentan-3-yl 2-methylidenebutanoate has a molecular weight of 184.28 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentan-3-yl 2-methylidenebutanoate is sourced from PubChem (CID 156770759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).