butyl 3,4-difluoro-2-methylidenebutanoate

C9H14F2O2 — CID 19901772

IUPACbutyl 3,4-difluoro-2-methylidenebutanoate
SMILESC=C(C(=O)OCCCC)C(F)CF
InChIInChI=1S/C9H14F2O2/c1-3-4-5-13-9(12)7(2)8(11)6-10/h8H,2-6H2,1H3
InChIKeyYIBQFNJNCOHJMR-UHFFFAOYSA-N
MW192.20 g/mol
LogP2.19
Rot. Bonds6

About butyl 3,4-difluoro-2-methylidenebutanoate

butyl 3,4-difluoro-2-methylidenebutanoate (PubChem CID 19901772) has the molecular formula C9H14F2O2 and a molecular weight of 192.20 g/mol. Its IUPAC name is butyl 3,4-difluoro-2-methylidenebutanoate.

Molecular Properties

Compound Namebutyl 3,4-difluoro-2-methylidenebutanoate
PubChem CID19901772
Molecular FormulaC9H14F2O2
Molecular Weight192.20 g/mol
Exact Mass192.10
IUPAC Namebutyl 3,4-difluoro-2-methylidenebutanoate
SMILESC=C(C(=O)OCCCC)C(F)CF
InChIInChI=1S/C9H14F2O2/c1-3-4-5-13-9(12)7(2)8(11)6-10/h8H,2-6H2,1H3
InChIKeyYIBQFNJNCOHJMR-UHFFFAOYSA-N
XLogP2.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.20
LogP ≤ 52.19
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

butyl 3-fluoro-2-methylidenepentanoate
CID 175124553
octyl 3-methyl-2-methylidenebutanoate
CID 139998259
butyl 2-hydroxyprop-2-enoate
CID 18317140
dibutyl 2,3-di(propan-2-yl)but-2-enedioate
CID 123256400
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670
butyl 2-methylprop-2-enoate;methane
CID 159646333
butyl 2-methylprop-2-enoate;ethene
CID 158758814
butyl 2-[fluoro-[4-(trifluoromethyl)phenyl]methyl]prop-2-enoate
CID 165388590
2-butoxycarbonylprop-2-enoic acid
CID 18618552
octyl 3-hydroxy-2-methylidenehexanoate
CID 57117577
(3-butoxy-3-oxoprop-1-en-2-yl)-trimethylazanium
CID 57170185
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000

Frequently Asked Questions

What is the IUPAC name of butyl 3,4-difluoro-2-methylidenebutanoate?
The IUPAC name of butyl 3,4-difluoro-2-methylidenebutanoate (CID 19901772) is butyl 3,4-difluoro-2-methylidenebutanoate.
What is the SMILES notation for butyl 3,4-difluoro-2-methylidenebutanoate?
The canonical SMILES for butyl 3,4-difluoro-2-methylidenebutanoate is C=C(C(=O)OCCCC)C(F)CF.
What is the InChIKey of butyl 3,4-difluoro-2-methylidenebutanoate?
The InChIKey is YIBQFNJNCOHJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O2/c1-3-4-5-13-9(12)7(2)8(11)6-10/h8H,2-6H2,1H3.
What are the key properties of butyl 3,4-difluoro-2-methylidenebutanoate?
butyl 3,4-difluoro-2-methylidenebutanoate has a molecular weight of 192.20 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3,4-difluoro-2-methylidenebutanoate is sourced from PubChem (CID 19901772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).