butan-2-yl 4-methyl-2-methylidenepentanoate

C11H20O2 — CID 87812068

IUPACbutan-2-yl 4-methyl-2-methylidenepentanoate
SMILESC=C(CC(C)C)C(=O)OC(C)CC
InChIInChI=1S/C11H20O2/c1-6-10(5)13-11(12)9(4)7-8(2)3/h8,10H,4,6-7H2,1-3,5H3
InChIKeyJPZOFSUCOAGAAM-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.93
Rot. Bonds5

About butan-2-yl 4-methyl-2-methylidenepentanoate

butan-2-yl 4-methyl-2-methylidenepentanoate (PubChem CID 87812068) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is butan-2-yl 4-methyl-2-methylidenepentanoate.

Molecular Properties

Compound Namebutan-2-yl 4-methyl-2-methylidenepentanoate
PubChem CID87812068
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Namebutan-2-yl 4-methyl-2-methylidenepentanoate
SMILESC=C(CC(C)C)C(=O)OC(C)CC
InChIInChI=1S/C11H20O2/c1-6-10(5)13-11(12)9(4)7-8(2)3/h8,10H,4,6-7H2,1-3,5H3
InChIKeyJPZOFSUCOAGAAM-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
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

1-hydroxyethyl 4-methyl-2-methylidenepentanoate
CID 175422491
butan-2-yl 2-(trifluoromethyl)prop-2-enoate
CID 91457010
2,6-dimethyl-4-methylideneheptan-3-one
CID 168819259
2-butan-2-yloxyprop-2-enoic acid
CID 87059295
2-O-butan-2-yl 1-O-ethenyl oxalate
CID 152731747
[(2R)-butan-2-yl] [(2S)-butan-2-yl] carbonate
CID 173085312
O-[(2R)-butan-2-yl] 3-methylbutanethioate
CID 97052266
dibutan-2-yl 2-oxobutanedioate
CID 90921286
dibutan-2-yl 2,3-dimethylbutanedioate
CID 582100
[(2R)-butan-2-yl] [(2R)-butan-2-yl]oxycarbonyloxy carbonate
CID 97292372
butan-2-yl butan-2-yloxycarbonyl carbonate
CID 11183557
1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate
CID 92854984

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 4-methyl-2-methylidenepentanoate?
The IUPAC name of butan-2-yl 4-methyl-2-methylidenepentanoate (CID 87812068) is butan-2-yl 4-methyl-2-methylidenepentanoate.
What is the SMILES notation for butan-2-yl 4-methyl-2-methylidenepentanoate?
The canonical SMILES for butan-2-yl 4-methyl-2-methylidenepentanoate is C=C(CC(C)C)C(=O)OC(C)CC.
What is the InChIKey of butan-2-yl 4-methyl-2-methylidenepentanoate?
The InChIKey is JPZOFSUCOAGAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-6-10(5)13-11(12)9(4)7-8(2)3/h8,10H,4,6-7H2,1-3,5H3.
What are the key properties of butan-2-yl 4-methyl-2-methylidenepentanoate?
butan-2-yl 4-methyl-2-methylidenepentanoate has a molecular weight of 184.28 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 4-methyl-2-methylidenepentanoate is sourced from PubChem (CID 87812068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).