hept-6-enyl 2,2,2-trichloroacetate

C9H13Cl3O2 — CID 10587386

IUPAChept-6-enyl 2,2,2-trichloroacetate
SMILESC=CCCCCCOC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C9H13Cl3O2/c1-2-3-4-5-6-7-14-8(13)9(10,11)12/h2H,1,3-7H2
InChIKeyANSMLDATZNEIAK-UHFFFAOYSA-N
MW259.56 g/mol
LogP3.65
Rot. Bonds6

About hept-6-enyl 2,2,2-trichloroacetate

hept-6-enyl 2,2,2-trichloroacetate (PubChem CID 10587386) has the molecular formula C9H13Cl3O2 and a molecular weight of 259.56 g/mol. Its IUPAC name is hept-6-enyl 2,2,2-trichloroacetate.

Molecular Properties

Compound Namehept-6-enyl 2,2,2-trichloroacetate
PubChem CID10587386
Molecular FormulaC9H13Cl3O2
Molecular Weight259.56 g/mol
Exact Mass258.00
IUPAC Namehept-6-enyl 2,2,2-trichloroacetate
SMILESC=CCCCCCOC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C9H13Cl3O2/c1-2-3-4-5-6-7-14-8(13)9(10,11)12/h2H,1,3-7H2
InChIKeyANSMLDATZNEIAK-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.56
LogP ≤ 53.65
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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Related Compounds

4-Penten-1-ol, trichloroacetate
CID 527602
Hex-5-enyl 2,2,2-trichloroacetate
CID 15205965
Trichloroacetic acid, undec-10-enyl ester
CID 244466
Dichloroacetic acid, undec-10-enyl ester
CID 543303
Ethyl 2,2-dichloro-6-heptenoate
CID 13722640
2,2,2-Trichloroethyl hex-5-enoate
CID 90189126
5-Methylhex-5-enyl 2,2,2-trichloroacetate
CID 142521941
Hex-5-enyl 2,2-dichloroacetate
CID 15205964
Hept-6-enyl 2,2-dichloroacetate
CID 21729716
Octa-1,7-dien-3-yl 2,2,2-trichloroacetate
CID 86088638

Frequently Asked Questions

What is the IUPAC name of hept-6-enyl 2,2,2-trichloroacetate?
The IUPAC name of hept-6-enyl 2,2,2-trichloroacetate (CID 10587386) is hept-6-enyl 2,2,2-trichloroacetate.
What is the SMILES notation for hept-6-enyl 2,2,2-trichloroacetate?
The canonical SMILES for hept-6-enyl 2,2,2-trichloroacetate is C=CCCCCCOC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of hept-6-enyl 2,2,2-trichloroacetate?
The InChIKey is ANSMLDATZNEIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl3O2/c1-2-3-4-5-6-7-14-8(13)9(10,11)12/h2H,1,3-7H2.
What are the key properties of hept-6-enyl 2,2,2-trichloroacetate?
hept-6-enyl 2,2,2-trichloroacetate has a molecular weight of 259.56 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hept-6-enyl 2,2,2-trichloroacetate is sourced from PubChem (CID 10587386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).