3,3-difluoroprop-2-enyl hexanoate

C9H14F2O2 — CID 555121

IUPAC3,3-difluoroprop-2-enyl hexanoate
SMILESCCCCCC(=O)OCC=C(F)F
InChIInChI=1S/C9H14F2O2/c1-2-3-4-5-9(12)13-7-6-8(10)11/h6H,2-5,7H2,1H3
InChIKeyBFVCKSKTEVBFPX-UHFFFAOYSA-N
MW192.20 g/mol
LogP2.89
Rot. Bonds6

About 3,3-difluoroprop-2-enyl hexanoate

3,3-difluoroprop-2-enyl hexanoate (PubChem CID 555121) has the molecular formula C9H14F2O2 and a molecular weight of 192.20 g/mol. Its IUPAC name is 3,3-difluoroprop-2-enyl hexanoate.

Molecular Properties

Compound Name3,3-difluoroprop-2-enyl hexanoate
PubChem CID555121
Molecular FormulaC9H14F2O2
Molecular Weight192.20 g/mol
Exact Mass192.10
IUPAC Name3,3-difluoroprop-2-enyl hexanoate
SMILESCCCCCC(=O)OCC=C(F)F
InChIInChI=1S/C9H14F2O2/c1-2-3-4-5-9(12)13-7-6-8(10)11/h6H,2-5,7H2,1H3
InChIKeyBFVCKSKTEVBFPX-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl pentadecanoate
CID 87531612
prop-2-enyl tridecanoate
CID 91752122
but-2-enyl octanoate
CID 141242223
[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate
CID 12571389
CID 173421919
CID 173421919
3,7-dimethylocta-2,6-dienyl pentadecanoate
CID 173120607
[(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate
CID 6114709
oct-2-enyl hexadecanoate
CID 154498237
[(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate
CID 5355450
[(Z)-non-2-enyl] decanoate
CID 88564768
[(E)-hex-2-enyl] hexacosanoate
CID 102118773
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate
CID 56935986

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoroprop-2-enyl hexanoate?
The IUPAC name of 3,3-difluoroprop-2-enyl hexanoate (CID 555121) is 3,3-difluoroprop-2-enyl hexanoate.
What is the SMILES notation for 3,3-difluoroprop-2-enyl hexanoate?
The canonical SMILES for 3,3-difluoroprop-2-enyl hexanoate is CCCCCC(=O)OCC=C(F)F.
What is the InChIKey of 3,3-difluoroprop-2-enyl hexanoate?
The InChIKey is BFVCKSKTEVBFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O2/c1-2-3-4-5-9(12)13-7-6-8(10)11/h6H,2-5,7H2,1H3.
What are the key properties of 3,3-difluoroprop-2-enyl hexanoate?
3,3-difluoroprop-2-enyl hexanoate has a molecular weight of 192.20 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoroprop-2-enyl hexanoate is sourced from PubChem (CID 555121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).