3-(2,2-dichloroethenyl)-4-methylhept-4-enoic acid

C10H14Cl2O2 — CID 173457634

IUPAC3-(2,2-dichloroethenyl)-4-methylhept-4-enoic acid
SMILESCCC=C(C)C(C=C(Cl)Cl)CC(=O)O
InChIInChI=1S/C10H14Cl2O2/c1-3-4-7(2)8(5-9(11)12)6-10(13)14/h4-5,8H,3,6H2,1-2H3,(H,13,14)
InChIKeyZLUBEUNZTOMLIN-UHFFFAOYSA-N
MW237.13 g/mol
LogP3.75
Rot. Bonds5

About 3-(2,2-dichloroethenyl)-4-methylhept-4-enoic acid

3-(2,2-dichloroethenyl)-4-methylhept-4-enoic acid (PubChem CID 173457634) has the molecular formula C10H14Cl2O2 and a molecular weight of 237.13 g/mol. Its IUPAC name is 3-(2,2-dichloroethenyl)-4-methylhept-4-enoic acid.

Molecular Properties

Compound Name3-(2,2-dichloroethenyl)-4-methylhept-4-enoic acid
PubChem CID173457634
Molecular FormulaC10H14Cl2O2
Molecular Weight237.13 g/mol
Exact Mass236.04
IUPAC Name3-(2,2-dichloroethenyl)-4-methylhept-4-enoic acid
SMILESCCC=C(C)C(C=C(Cl)Cl)CC(=O)O
InChIInChI=1S/C10H14Cl2O2/c1-3-4-7(2)8(5-9(11)12)6-10(13)14/h4-5,8H,3,6H2,1-2H3,(H,13,14)
InChIKeyZLUBEUNZTOMLIN-UHFFFAOYSA-N
XLogP3.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.13
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-5-methylhex-4-enoic acid
CID 154103904
3-carbonochloridoylpent-4-enoic acid
CID 174682781
(5E)-2,5-dimethylocta-1,5-dien-4-ol
CID 10796974
4-hydroxy-2-methylhex-2-enedioic acid
CID 154259109
bis[(E)-pent-2-en-2-yl] carbonate
CID 89437425
[(E)-pent-2-en-2-yl] acetate
CID 12958660
(E,2R)-2,3-dimethylhex-3-enal
CID 88870284
2-hexa-1,3-dienylbutanedioic acid
CID 162517769
(E)-3,5-dimethyloct-4-enoic acid
CID 155169082
acetyl chloride;2-aminobutanedioic acid
CID 174930999
(3Z,8Z)-4,8-dichloroundeca-3,8-diene-5,6,7-trione
CID 88840980
(2E,4Z)-3-chloro-4-methylhepta-2,4-diene
CID 134365693

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dichloroethenyl)-4-methylhept-4-enoic acid?
The IUPAC name of 3-(2,2-dichloroethenyl)-4-methylhept-4-enoic acid (CID 173457634) is 3-(2,2-dichloroethenyl)-4-methylhept-4-enoic acid.
What is the SMILES notation for 3-(2,2-dichloroethenyl)-4-methylhept-4-enoic acid?
The canonical SMILES for 3-(2,2-dichloroethenyl)-4-methylhept-4-enoic acid is CCC=C(C)C(C=C(Cl)Cl)CC(=O)O.
What is the InChIKey of 3-(2,2-dichloroethenyl)-4-methylhept-4-enoic acid?
The InChIKey is ZLUBEUNZTOMLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14Cl2O2/c1-3-4-7(2)8(5-9(11)12)6-10(13)14/h4-5,8H,3,6H2,1-2H3,(H,13,14).
What are the key properties of 3-(2,2-dichloroethenyl)-4-methylhept-4-enoic acid?
3-(2,2-dichloroethenyl)-4-methylhept-4-enoic acid has a molecular weight of 237.13 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dichloroethenyl)-4-methylhept-4-enoic acid is sourced from PubChem (CID 173457634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).