7,7-dichloro-5-hydroxy-4,4-dimethylhept-6-enoic acid

C9H14Cl2O3 — CID 23330251

IUPAC7,7-dichloro-5-hydroxy-4,4-dimethylhept-6-enoic acid
SMILESCC(C)(CCC(=O)O)C(O)C=C(Cl)Cl
InChIInChI=1S/C9H14Cl2O3/c1-9(2,4-3-8(13)14)6(12)5-7(10)11/h5-6,12H,3-4H2,1-2H3,(H,13,14)
InChIKeyCRJUMZUCOGGELR-UHFFFAOYSA-N
MW241.11 g/mol
LogP2.56
Rot. Bonds5

About 7,7-dichloro-5-hydroxy-4,4-dimethylhept-6-enoic acid

7,7-dichloro-5-hydroxy-4,4-dimethylhept-6-enoic acid (PubChem CID 23330251) has the molecular formula C9H14Cl2O3 and a molecular weight of 241.11 g/mol. Its IUPAC name is 7,7-dichloro-5-hydroxy-4,4-dimethylhept-6-enoic acid.

Molecular Properties

Compound Name7,7-dichloro-5-hydroxy-4,4-dimethylhept-6-enoic acid
PubChem CID23330251
Molecular FormulaC9H14Cl2O3
Molecular Weight241.11 g/mol
Exact Mass240.03
IUPAC Name7,7-dichloro-5-hydroxy-4,4-dimethylhept-6-enoic acid
SMILESCC(C)(CCC(=O)O)C(O)C=C(Cl)Cl
InChIInChI=1S/C9H14Cl2O3/c1-9(2,4-3-8(13)14)6(12)5-7(10)11/h5-6,12H,3-4H2,1-2H3,(H,13,14)
InChIKeyCRJUMZUCOGGELR-UHFFFAOYSA-N
XLogP2.56
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.11
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-hydroxy-4,4-dimethylhexanoic acid
CID 19354060
2,2-dimethylbutane-1,1,4-tricarboxylic acid
CID 86125783
5,7,7,7-tetrachloro-4,4-dimethylheptanoic acid
CID 88786161
6-hydroxy-4,4-dimethyl-5,6-disulfinohexanoic acid
CID 175335034
5,7,7,7-tetrabromo-4,4-dimethylheptanoic acid
CID 88787051
5-(aminomethyl)-4,4-dimethylheptanoic acid
CID 87933136
4,5-dihydroxy-4-methylpentanoic acid
CID 55303456
4,4-dimethylpentanoic acid;3-methylbutanoic acid
CID 175566732
4-formyl-5-hydroxy-4-methylpentanoic acid
CID 123307328
4-amino-4-methylpentanoic acid
CID 158438218
1-methylpropane-1,1,3-tricarboxylic acid
CID 3451460
(2S)-2-hydroxy-2-methylpentanedioic acid
CID 87384550

Frequently Asked Questions

What is the IUPAC name of 7,7-dichloro-5-hydroxy-4,4-dimethylhept-6-enoic acid?
The IUPAC name of 7,7-dichloro-5-hydroxy-4,4-dimethylhept-6-enoic acid (CID 23330251) is 7,7-dichloro-5-hydroxy-4,4-dimethylhept-6-enoic acid.
What is the SMILES notation for 7,7-dichloro-5-hydroxy-4,4-dimethylhept-6-enoic acid?
The canonical SMILES for 7,7-dichloro-5-hydroxy-4,4-dimethylhept-6-enoic acid is CC(C)(CCC(=O)O)C(O)C=C(Cl)Cl.
What is the InChIKey of 7,7-dichloro-5-hydroxy-4,4-dimethylhept-6-enoic acid?
The InChIKey is CRJUMZUCOGGELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Cl2O3/c1-9(2,4-3-8(13)14)6(12)5-7(10)11/h5-6,12H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 7,7-dichloro-5-hydroxy-4,4-dimethylhept-6-enoic acid?
7,7-dichloro-5-hydroxy-4,4-dimethylhept-6-enoic acid has a molecular weight of 241.11 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dichloro-5-hydroxy-4,4-dimethylhept-6-enoic acid is sourced from PubChem (CID 23330251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).