octa-1,7-dien-3-yl 2,2,2-trichloroacetate

C10H13Cl3O2 — CID 86088638

IUPACocta-1,7-dien-3-yl 2,2,2-trichloroacetate
SMILESC=CCCCC(C=C)OC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C10H13Cl3O2/c1-3-5-6-7-8(4-2)15-9(14)10(11,12)13/h3-4,8H,1-2,5-7H2
InChIKeyLNNUCDDGWPNUTK-UHFFFAOYSA-N
MW271.57 g/mol
LogP3.81
Rot. Bonds6

About octa-1,7-dien-3-yl 2,2,2-trichloroacetate

octa-1,7-dien-3-yl 2,2,2-trichloroacetate (PubChem CID 86088638) has the molecular formula C10H13Cl3O2 and a molecular weight of 271.57 g/mol. Its IUPAC name is octa-1,7-dien-3-yl 2,2,2-trichloroacetate.

Molecular Properties

Compound Nameocta-1,7-dien-3-yl 2,2,2-trichloroacetate
PubChem CID86088638
Molecular FormulaC10H13Cl3O2
Molecular Weight271.57 g/mol
Exact Mass270.00
IUPAC Nameocta-1,7-dien-3-yl 2,2,2-trichloroacetate
SMILESC=CCCCC(C=C)OC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C10H13Cl3O2/c1-3-5-6-7-8(4-2)15-9(14)10(11,12)13/h3-4,8H,1-2,5-7H2
InChIKeyLNNUCDDGWPNUTK-UHFFFAOYSA-N
XLogP3.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.57
LogP ≤ 53.81
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 octa-1,7-dien-3-yl 2,2,2-trichloroacetate?
The IUPAC name of octa-1,7-dien-3-yl 2,2,2-trichloroacetate (CID 86088638) is octa-1,7-dien-3-yl 2,2,2-trichloroacetate.
What is the SMILES notation for octa-1,7-dien-3-yl 2,2,2-trichloroacetate?
The canonical SMILES for octa-1,7-dien-3-yl 2,2,2-trichloroacetate is C=CCCCC(C=C)OC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of octa-1,7-dien-3-yl 2,2,2-trichloroacetate?
The InChIKey is LNNUCDDGWPNUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl3O2/c1-3-5-6-7-8(4-2)15-9(14)10(11,12)13/h3-4,8H,1-2,5-7H2.
What are the key properties of octa-1,7-dien-3-yl 2,2,2-trichloroacetate?
octa-1,7-dien-3-yl 2,2,2-trichloroacetate has a molecular weight of 271.57 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octa-1,7-dien-3-yl 2,2,2-trichloroacetate is sourced from PubChem (CID 86088638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).