ethyl 4-(difluoromethyl)-2-methylidenehexanoate

C10H16F2O2 — CID 89232660

IUPACethyl 4-(difluoromethyl)-2-methylidenehexanoate
SMILESC=C(CC(CC)C(F)F)C(=O)OCC
InChIInChI=1S/C10H16F2O2/c1-4-8(9(11)12)6-7(3)10(13)14-5-2/h8-9H,3-6H2,1-2H3
InChIKeyGZKVFCCSUDEERW-UHFFFAOYSA-N
MW206.23 g/mol
LogP2.79
Rot. Bonds6

About ethyl 4-(difluoromethyl)-2-methylidenehexanoate

ethyl 4-(difluoromethyl)-2-methylidenehexanoate (PubChem CID 89232660) has the molecular formula C10H16F2O2 and a molecular weight of 206.23 g/mol. Its IUPAC name is ethyl 4-(difluoromethyl)-2-methylidenehexanoate.

Molecular Properties

Compound Nameethyl 4-(difluoromethyl)-2-methylidenehexanoate
PubChem CID89232660
Molecular FormulaC10H16F2O2
Molecular Weight206.23 g/mol
Exact Mass206.11
IUPAC Nameethyl 4-(difluoromethyl)-2-methylidenehexanoate
SMILESC=C(CC(CC)C(F)F)C(=O)OCC
InChIInChI=1S/C10H16F2O2/c1-4-8(9(11)12)6-7(3)10(13)14-5-2/h8-9H,3-6H2,1-2H3
InChIKeyGZKVFCCSUDEERW-UHFFFAOYSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 52.79
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

diethyl 2-(dimethylamino)-4-methylidenepentanedioate
CID 121012578
ethyl 2-(hydroperoxymethyl)prop-2-enoate
CID 19795051
ethyl 4-fluoro-2-methylidenebutanoate;hydrochloride
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ethyl 2-methylprop-2-enoate;methane
CID 159235789
ethyl 2-(methoxymethyl)prop-2-enoate
CID 20770134
ethyl (4R)-4-hydroxy-2-methylidene-4-(4-methylphenyl)butanoate
CID 162411306
ethyl (4R)-4-hydroxy-2-methylidene-4-phenylbutanoate
CID 101053661
ethyl 2-methylidene-4,5-bis(2-methylprop-2-enoyloxy)pentanoate
CID 67882893
CID 175995571
CID 175995571
bis(ethyl 2-methylidenebutanoate);propanedioic acid
CID 87587562
ethyl 2,4-dimethylidene-5-oxohexanoate
CID 11116678
ethyl (4R)-4-(methoxymethoxy)-5,5-dimethyl-2-methylidenehexanoate
CID 101053659

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(difluoromethyl)-2-methylidenehexanoate?
The IUPAC name of ethyl 4-(difluoromethyl)-2-methylidenehexanoate (CID 89232660) is ethyl 4-(difluoromethyl)-2-methylidenehexanoate.
What is the SMILES notation for ethyl 4-(difluoromethyl)-2-methylidenehexanoate?
The canonical SMILES for ethyl 4-(difluoromethyl)-2-methylidenehexanoate is C=C(CC(CC)C(F)F)C(=O)OCC.
What is the InChIKey of ethyl 4-(difluoromethyl)-2-methylidenehexanoate?
The InChIKey is GZKVFCCSUDEERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2O2/c1-4-8(9(11)12)6-7(3)10(13)14-5-2/h8-9H,3-6H2,1-2H3.
What are the key properties of ethyl 4-(difluoromethyl)-2-methylidenehexanoate?
ethyl 4-(difluoromethyl)-2-methylidenehexanoate has a molecular weight of 206.23 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(difluoromethyl)-2-methylidenehexanoate is sourced from PubChem (CID 89232660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).