(E)-1-chloro-1,1-difluoro-12-methoxydodec-2-ene

C13H23ClF2O — CID 19915370

IUPAC(E)-1-chloro-1,1-difluoro-12-methoxydodec-2-ene
SMILESCOCCCCCCCCC/C=C/C(F)(F)Cl
InChIInChI=1S/C13H23ClF2O/c1-17-12-10-8-6-4-2-3-5-7-9-11-13(14,15)16/h9,11H,2-8,10,12H2,1H3/b11-9+
InChIKeyLOMBOBIBPKPMQR-PKNBQFBNSA-N
MW268.77 g/mol
LogP5.14
Rot. Bonds11

About (E)-1-chloro-1,1-difluoro-12-methoxydodec-2-ene

(E)-1-chloro-1,1-difluoro-12-methoxydodec-2-ene (PubChem CID 19915370) has the molecular formula C13H23ClF2O and a molecular weight of 268.77 g/mol. Its IUPAC name is (E)-1-chloro-1,1-difluoro-12-methoxydodec-2-ene.

Molecular Properties

Compound Name(E)-1-chloro-1,1-difluoro-12-methoxydodec-2-ene
PubChem CID19915370
Molecular FormulaC13H23ClF2O
Molecular Weight268.77 g/mol
Exact Mass268.14
IUPAC Name(E)-1-chloro-1,1-difluoro-12-methoxydodec-2-ene
SMILESCOCCCCCCCCC/C=C/C(F)(F)Cl
InChIInChI=1S/C13H23ClF2O/c1-17-12-10-8-6-4-2-3-5-7-9-11-13(14,15)16/h9,11H,2-8,10,12H2,1H3/b11-9+
InChIKeyLOMBOBIBPKPMQR-PKNBQFBNSA-N
XLogP5.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.77
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-chloro-1,1-difluoro-12-methoxydodec-2-ene?
The IUPAC name of (E)-1-chloro-1,1-difluoro-12-methoxydodec-2-ene (CID 19915370) is (E)-1-chloro-1,1-difluoro-12-methoxydodec-2-ene.
What is the SMILES notation for (E)-1-chloro-1,1-difluoro-12-methoxydodec-2-ene?
The canonical SMILES for (E)-1-chloro-1,1-difluoro-12-methoxydodec-2-ene is COCCCCCCCCC/C=C/C(F)(F)Cl.
What is the InChIKey of (E)-1-chloro-1,1-difluoro-12-methoxydodec-2-ene?
The InChIKey is LOMBOBIBPKPMQR-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H23ClF2O/c1-17-12-10-8-6-4-2-3-5-7-9-11-13(14,15)16/h9,11H,2-8,10,12H2,1H3/b11-9+.
What are the key properties of (E)-1-chloro-1,1-difluoro-12-methoxydodec-2-ene?
(E)-1-chloro-1,1-difluoro-12-methoxydodec-2-ene has a molecular weight of 268.77 g/mol, XLogP of 5.14, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-chloro-1,1-difluoro-12-methoxydodec-2-ene is sourced from PubChem (CID 19915370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).