methyl (E)-3-(3,3-difluoro-2-pentylcyclopropen-1-yl)prop-2-enoate

C12H16F2O2 — CID 11138945

IUPACmethyl (E)-3-(3,3-difluoro-2-pentylcyclopropen-1-yl)prop-2-enoate
SMILESCCCCCC1=C(/C=C/C(=O)OC)C1(F)F
InChIInChI=1S/C12H16F2O2/c1-3-4-5-6-9-10(12(9,13)14)7-8-11(15)16-2/h7-8H,3-6H2,1-2H3/b8-7+
InChIKeySJNFREVRCARLDY-BQYQJAHWSA-N
MW230.25 g/mol
LogP3.24
Rot. Bonds6

About methyl (E)-3-(3,3-difluoro-2-pentylcyclopropen-1-yl)prop-2-enoate

methyl (E)-3-(3,3-difluoro-2-pentylcyclopropen-1-yl)prop-2-enoate (PubChem CID 11138945) has the molecular formula C12H16F2O2 and a molecular weight of 230.25 g/mol. Its IUPAC name is methyl (E)-3-(3,3-difluoro-2-pentylcyclopropen-1-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3,3-difluoro-2-pentylcyclopropen-1-yl)prop-2-enoate
PubChem CID11138945
Molecular FormulaC12H16F2O2
Molecular Weight230.25 g/mol
Exact Mass230.11
IUPAC Namemethyl (E)-3-(3,3-difluoro-2-pentylcyclopropen-1-yl)prop-2-enoate
SMILESCCCCCC1=C(/C=C/C(=O)OC)C1(F)F
InChIInChI=1S/C12H16F2O2/c1-3-4-5-6-9-10(12(9,13)14)7-8-11(15)16-2/h7-8H,3-6H2,1-2H3/b8-7+
InChIKeySJNFREVRCARLDY-BQYQJAHWSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 53.24
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(3,3-difluoro-2-pentylcyclopropen-1-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(3,3-difluoro-2-pentylcyclopropen-1-yl)prop-2-enoate (CID 11138945) is methyl (E)-3-(3,3-difluoro-2-pentylcyclopropen-1-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3,3-difluoro-2-pentylcyclopropen-1-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(3,3-difluoro-2-pentylcyclopropen-1-yl)prop-2-enoate is CCCCCC1=C(/C=C/C(=O)OC)C1(F)F.
What is the InChIKey of methyl (E)-3-(3,3-difluoro-2-pentylcyclopropen-1-yl)prop-2-enoate?
The InChIKey is SJNFREVRCARLDY-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H16F2O2/c1-3-4-5-6-9-10(12(9,13)14)7-8-11(15)16-2/h7-8H,3-6H2,1-2H3/b8-7+.
What are the key properties of methyl (E)-3-(3,3-difluoro-2-pentylcyclopropen-1-yl)prop-2-enoate?
methyl (E)-3-(3,3-difluoro-2-pentylcyclopropen-1-yl)prop-2-enoate has a molecular weight of 230.25 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(3,3-difluoro-2-pentylcyclopropen-1-yl)prop-2-enoate is sourced from PubChem (CID 11138945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).