2-tert-butyl-5,5-dichloropent-4-enoic acid

C9H14Cl2O2 — CID 71374735

IUPAC2-tert-butyl-5,5-dichloropent-4-enoic acid
SMILESCC(C)(C)C(CC=C(Cl)Cl)C(=O)O
InChIInChI=1S/C9H14Cl2O2/c1-9(2,3)6(8(12)13)4-5-7(10)11/h5-6H,4H2,1-3H3,(H,12,13)
InChIKeyIAVFVIPRVMLAOF-UHFFFAOYSA-N
MW225.11 g/mol
LogP3.44
Rot. Bonds3

About 2-tert-butyl-5,5-dichloropent-4-enoic acid

2-tert-butyl-5,5-dichloropent-4-enoic acid (PubChem CID 71374735) has the molecular formula C9H14Cl2O2 and a molecular weight of 225.11 g/mol. Its IUPAC name is 2-tert-butyl-5,5-dichloropent-4-enoic acid.

Molecular Properties

Compound Name2-tert-butyl-5,5-dichloropent-4-enoic acid
PubChem CID71374735
Molecular FormulaC9H14Cl2O2
Molecular Weight225.11 g/mol
Exact Mass224.04
IUPAC Name2-tert-butyl-5,5-dichloropent-4-enoic acid
SMILESCC(C)(C)C(CC=C(Cl)Cl)C(=O)O
InChIInChI=1S/C9H14Cl2O2/c1-9(2,3)6(8(12)13)4-5-7(10)11/h5-6H,4H2,1-3H3,(H,12,13)
InChIKeyIAVFVIPRVMLAOF-UHFFFAOYSA-N
XLogP3.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.11
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-2-ethyl-3,3-dimethylbutanoic acid
CID 87414884
1,1,4-trichloropent-1-ene
CID 23263214
3,3-dimethyl-2-(trimethylsilylmethyl)butanoic acid
CID 57231506
2-(2,2-difluoroethyl)-3,3-dimethylbutanoic acid
CID 83137201
2-tert-butyl-4,4,4-trifluorobutanoic acid
CID 83136000
2-(2-bicyclo[2.2.1]heptanylmethyl)-3,3-dimethylbutanoic acid
CID 83139469
2,6,6-trichlorohex-5-enoic acid
CID 131230160
2-tert-butyl-5-hydroxyhexanoic acid
CID 22275994
4,5-dichloro-2-propan-2-ylpent-4-enoic acid
CID 54162996
2-tert-butyl-6,6,6-trifluorohexanoic acid
CID 83137658
2-chloro-5-methylhex-4-enoic acid
CID 88706204
2-tert-butyl-11-iodoundecanoic acid
CID 88526895

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5,5-dichloropent-4-enoic acid?
The IUPAC name of 2-tert-butyl-5,5-dichloropent-4-enoic acid (CID 71374735) is 2-tert-butyl-5,5-dichloropent-4-enoic acid.
What is the SMILES notation for 2-tert-butyl-5,5-dichloropent-4-enoic acid?
The canonical SMILES for 2-tert-butyl-5,5-dichloropent-4-enoic acid is CC(C)(C)C(CC=C(Cl)Cl)C(=O)O.
What is the InChIKey of 2-tert-butyl-5,5-dichloropent-4-enoic acid?
The InChIKey is IAVFVIPRVMLAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Cl2O2/c1-9(2,3)6(8(12)13)4-5-7(10)11/h5-6H,4H2,1-3H3,(H,12,13).
What are the key properties of 2-tert-butyl-5,5-dichloropent-4-enoic acid?
2-tert-butyl-5,5-dichloropent-4-enoic acid has a molecular weight of 225.11 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5,5-dichloropent-4-enoic acid is sourced from PubChem (CID 71374735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).