butyl 2,2,3,3,4,4,4-heptachlorobutanoate

C8H9Cl7O2 — CID 174287153

IUPACbutyl 2,2,3,3,4,4,4-heptachlorobutanoate
SMILESCCCCOC(=O)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C8H9Cl7O2/c1-2-3-4-17-5(16)6(9,10)7(11,12)8(13,14)15/h2-4H2,1H3
InChIKeyVMAMMXCSGGQCPL-UHFFFAOYSA-N
MW385.33 g/mol
LogP5.05
Rot. Bonds5

About butyl 2,2,3,3,4,4,4-heptachlorobutanoate

butyl 2,2,3,3,4,4,4-heptachlorobutanoate (PubChem CID 174287153) has the molecular formula C8H9Cl7O2 and a molecular weight of 385.33 g/mol. Its IUPAC name is butyl 2,2,3,3,4,4,4-heptachlorobutanoate.

Molecular Properties

Compound Namebutyl 2,2,3,3,4,4,4-heptachlorobutanoate
PubChem CID174287153
Molecular FormulaC8H9Cl7O2
Molecular Weight385.33 g/mol
Exact Mass381.84
IUPAC Namebutyl 2,2,3,3,4,4,4-heptachlorobutanoate
SMILESCCCCOC(=O)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C8H9Cl7O2/c1-2-3-4-17-5(16)6(9,10)7(11,12)8(13,14)15/h2-4H2,1H3
InChIKeyVMAMMXCSGGQCPL-UHFFFAOYSA-N
XLogP5.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.33
LogP ≤ 55.05
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'}

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Related Compounds

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butyl 2,2,2-tris(sulfanyl)acetate
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butyl 2-iodo-2-methylpropanoate
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butyl 2-(dichloroamino)-2-methylpropanoate
CID 149151113
1-O-butyl 3-O-nonyl 2,2-dimethylpropanedioate
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butyl 2,2,3,3-tetramethylbutanoate;ethane
CID 144536204
dibutyl 2,3-dibutyl-2,3-dihydroxybutanedioate
CID 89262436
butyl 2-hydroperoxy-2-methylpropanoate
CID 71381107
butyl 3-amino-2-carbamoyl-2-hydroxy-3-oxopropanoate
CID 175015726
(4-butoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid
CID 87359088
(butoxycarbonylamino) 2,2-dimethylpropanoate
CID 174862804

Frequently Asked Questions

What is the IUPAC name of butyl 2,2,3,3,4,4,4-heptachlorobutanoate?
The IUPAC name of butyl 2,2,3,3,4,4,4-heptachlorobutanoate (CID 174287153) is butyl 2,2,3,3,4,4,4-heptachlorobutanoate.
What is the SMILES notation for butyl 2,2,3,3,4,4,4-heptachlorobutanoate?
The canonical SMILES for butyl 2,2,3,3,4,4,4-heptachlorobutanoate is CCCCOC(=O)C(Cl)(Cl)C(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of butyl 2,2,3,3,4,4,4-heptachlorobutanoate?
The InChIKey is VMAMMXCSGGQCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl7O2/c1-2-3-4-17-5(16)6(9,10)7(11,12)8(13,14)15/h2-4H2,1H3.
What are the key properties of butyl 2,2,3,3,4,4,4-heptachlorobutanoate?
butyl 2,2,3,3,4,4,4-heptachlorobutanoate has a molecular weight of 385.33 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,2,3,3,4,4,4-heptachlorobutanoate is sourced from PubChem (CID 174287153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).