4,5-dichloro-2-propan-2-ylpent-4-enoic acid

C8H12Cl2O2 — CID 54162996

IUPAC4,5-dichloro-2-propan-2-ylpent-4-enoic acid
SMILESCC(C)C(CC(Cl)=CCl)C(=O)O
InChIInChI=1S/C8H12Cl2O2/c1-5(2)7(8(11)12)3-6(10)4-9/h4-5,7H,3H2,1-2H3,(H,11,12)
InChIKeyOPSMIKPBVOBEFF-UHFFFAOYSA-N
MW211.09 g/mol
LogP3.05
Rot. Bonds4

About 4,5-dichloro-2-propan-2-ylpent-4-enoic acid

4,5-dichloro-2-propan-2-ylpent-4-enoic acid (PubChem CID 54162996) has the molecular formula C8H12Cl2O2 and a molecular weight of 211.09 g/mol. Its IUPAC name is 4,5-dichloro-2-propan-2-ylpent-4-enoic acid.

Molecular Properties

Compound Name4,5-dichloro-2-propan-2-ylpent-4-enoic acid
PubChem CID54162996
Molecular FormulaC8H12Cl2O2
Molecular Weight211.09 g/mol
Exact Mass210.02
IUPAC Name4,5-dichloro-2-propan-2-ylpent-4-enoic acid
SMILESCC(C)C(CC(Cl)=CCl)C(=O)O
InChIInChI=1S/C8H12Cl2O2/c1-5(2)7(8(11)12)3-6(10)4-9/h4-5,7H,3H2,1-2H3,(H,11,12)
InChIKeyOPSMIKPBVOBEFF-UHFFFAOYSA-N
XLogP3.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.09
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-chloro-4-methyl-2-propan-2-ylpent-4-enoic acid
CID 106439369
(E,2S)-5-chloro-2-propan-2-ylpent-4-enoic acid
CID 11513844
6-methyl-4-oxo-2-propan-2-ylheptanoic acid
CID 76763066
(E,3S)-6-chloro-3-propan-2-ylhex-5-en-2-one;(E)-6-chloro-3-propan-2-ylhex-5-en-2-one;(E,2R)-5-chloro-2-propan-2-ylpent-4-enoic acid
CID 161098058
bis((E)-6-chloro-3-propan-2-ylhex-5-en-2-one);(E)-5-chloro-2-propan-2-ylpent-4-enoic acid
CID 161098059
4-(2-hydroxyethylamino)-4-oxo-2-propan-2-ylbutanoic acid
CID 59180579
(2S)-4-(cyclohexylamino)-4-oxo-2-propan-2-ylbutanoic acid
CID 58938741
2-[1-(2,3-dichloroprop-2-enyl)azetidin-3-yl]propanoic acid
CID 104892422
(E,2S)-5-chloro-2-propan-2-ylpent-4-enoyl chloride
CID 91998874
ethane;2-propan-2-ylpentanoic acid
CID 175540570
2-[(3-chloro-2-methylprop-2-enyl)amino]-3-methylbutanoic acid
CID 106439197
2-tert-butyl-5,5-dichloropent-4-enoic acid
CID 71374735

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-propan-2-ylpent-4-enoic acid?
The IUPAC name of 4,5-dichloro-2-propan-2-ylpent-4-enoic acid (CID 54162996) is 4,5-dichloro-2-propan-2-ylpent-4-enoic acid.
What is the SMILES notation for 4,5-dichloro-2-propan-2-ylpent-4-enoic acid?
The canonical SMILES for 4,5-dichloro-2-propan-2-ylpent-4-enoic acid is CC(C)C(CC(Cl)=CCl)C(=O)O.
What is the InChIKey of 4,5-dichloro-2-propan-2-ylpent-4-enoic acid?
The InChIKey is OPSMIKPBVOBEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Cl2O2/c1-5(2)7(8(11)12)3-6(10)4-9/h4-5,7H,3H2,1-2H3,(H,11,12).
What are the key properties of 4,5-dichloro-2-propan-2-ylpent-4-enoic acid?
4,5-dichloro-2-propan-2-ylpent-4-enoic acid has a molecular weight of 211.09 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-propan-2-ylpent-4-enoic acid is sourced from PubChem (CID 54162996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).