propan-2-yl (Z)-2,2-dichloronon-6-enoate

C12H20Cl2O2 — CID 14321783

IUPACpropan-2-yl (Z)-2,2-dichloronon-6-enoate
SMILESCC/C=C\CCCC(Cl)(Cl)C(=O)OC(C)C
InChIInChI=1S/C12H20Cl2O2/c1-4-5-6-7-8-9-12(13,14)11(15)16-10(2)3/h5-6,10H,4,7-9H2,1-3H3/b6-5-
InChIKeyOORBUUNMGQWQFP-WAYWQWQTSA-N
MW267.20 g/mol
LogP4.25
Rot. Bonds7

About propan-2-yl (Z)-2,2-dichloronon-6-enoate

propan-2-yl (Z)-2,2-dichloronon-6-enoate (PubChem CID 14321783) has the molecular formula C12H20Cl2O2 and a molecular weight of 267.20 g/mol. Its IUPAC name is propan-2-yl (Z)-2,2-dichloronon-6-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-2,2-dichloronon-6-enoate
PubChem CID14321783
Molecular FormulaC12H20Cl2O2
Molecular Weight267.20 g/mol
Exact Mass266.08
IUPAC Namepropan-2-yl (Z)-2,2-dichloronon-6-enoate
SMILESCC/C=C\CCCC(Cl)(Cl)C(=O)OC(C)C
InChIInChI=1S/C12H20Cl2O2/c1-4-5-6-7-8-9-12(13,14)11(15)16-10(2)3/h5-6,10H,4,7-9H2,1-3H3/b6-5-
InChIKeyOORBUUNMGQWQFP-WAYWQWQTSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.20
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 propan-2-yl (Z)-2,2-dichloronon-6-enoate?
The IUPAC name of propan-2-yl (Z)-2,2-dichloronon-6-enoate (CID 14321783) is propan-2-yl (Z)-2,2-dichloronon-6-enoate.
What is the SMILES notation for propan-2-yl (Z)-2,2-dichloronon-6-enoate?
The canonical SMILES for propan-2-yl (Z)-2,2-dichloronon-6-enoate is CC/C=C\CCCC(Cl)(Cl)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (Z)-2,2-dichloronon-6-enoate?
The InChIKey is OORBUUNMGQWQFP-WAYWQWQTSA-N. The full InChI is InChI=1S/C12H20Cl2O2/c1-4-5-6-7-8-9-12(13,14)11(15)16-10(2)3/h5-6,10H,4,7-9H2,1-3H3/b6-5-.
What are the key properties of propan-2-yl (Z)-2,2-dichloronon-6-enoate?
propan-2-yl (Z)-2,2-dichloronon-6-enoate has a molecular weight of 267.20 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-2,2-dichloronon-6-enoate is sourced from PubChem (CID 14321783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).