(E)-5-(2,4-dimethylphenyl)-6-methylhept-4-enoic acid

C16H22O2 — CID 82295375

IUPAC(E)-5-(2,4-dimethylphenyl)-6-methylhept-4-enoic acid
SMILESCc1ccc(/C(=C/CCC(=O)O)C(C)C)c(C)c1
InChIInChI=1S/C16H22O2/c1-11(2)14(6-5-7-16(17)18)15-9-8-12(3)10-13(15)4/h6,8-11H,5,7H2,1-4H3,(H,17,18)/b14-6+
InChIKeyZZGBOGCTSBYMKY-MKMNVTDBSA-N
MW246.35 g/mol
LogP4.21
Rot. Bonds5

About (E)-5-(2,4-dimethylphenyl)-6-methylhept-4-enoic acid

(E)-5-(2,4-dimethylphenyl)-6-methylhept-4-enoic acid (PubChem CID 82295375) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (E)-5-(2,4-dimethylphenyl)-6-methylhept-4-enoic acid.

Molecular Properties

Compound Name(E)-5-(2,4-dimethylphenyl)-6-methylhept-4-enoic acid
PubChem CID82295375
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(E)-5-(2,4-dimethylphenyl)-6-methylhept-4-enoic acid
SMILESCc1ccc(/C(=C/CCC(=O)O)C(C)C)c(C)c1
InChIInChI=1S/C16H22O2/c1-11(2)14(6-5-7-16(17)18)15-9-8-12(3)10-13(15)4/h6,8-11H,5,7H2,1-4H3,(H,17,18)/b14-6+
InChIKeyZZGBOGCTSBYMKY-MKMNVTDBSA-N
XLogP4.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(E)-5-(4-bromophenyl)-6-methylhept-4-enoic acid
CID 82308149
(E)-5-(2,5-dimethylphenyl)hex-4-enoic acid
CID 82079316
3-(2,4-dimethylphenyl)propanoic acid
CID 3870217
4-(2,4-dimethylphenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414229
(E)-5-(2,5-dimethylphenyl)pent-4-enoic acid
CID 82076937
3-[(2,4-dimethylphenyl)methylamino]propanoic acid
CID 43139974
5-(2,5-dimethylphenyl)pent-4-enoic acid
CID 171372505
(2,4-dimethylphenyl)-(4-propan-2-ylphenyl)methanone
CID 43337891
3-[(2,4-dimethylphenyl)methylamino]-2-methyl-3-oxopropanoic acid
CID 115164254
2-[2-(3-bromopropanoyl)-5-methylphenyl]acetic acid
CID 118825121
(2,4-dimethylphenyl)-(2-hydroxy-4-methylphenyl)methanone
CID 22951592
1-(2,4-dimethylphenyl)-3,4,4-trimethylpentan-1-one
CID 55262245

Frequently Asked Questions

What is the IUPAC name of (E)-5-(2,4-dimethylphenyl)-6-methylhept-4-enoic acid?
The IUPAC name of (E)-5-(2,4-dimethylphenyl)-6-methylhept-4-enoic acid (CID 82295375) is (E)-5-(2,4-dimethylphenyl)-6-methylhept-4-enoic acid.
What is the SMILES notation for (E)-5-(2,4-dimethylphenyl)-6-methylhept-4-enoic acid?
The canonical SMILES for (E)-5-(2,4-dimethylphenyl)-6-methylhept-4-enoic acid is Cc1ccc(/C(=C/CCC(=O)O)C(C)C)c(C)c1.
What is the InChIKey of (E)-5-(2,4-dimethylphenyl)-6-methylhept-4-enoic acid?
The InChIKey is ZZGBOGCTSBYMKY-MKMNVTDBSA-N. The full InChI is InChI=1S/C16H22O2/c1-11(2)14(6-5-7-16(17)18)15-9-8-12(3)10-13(15)4/h6,8-11H,5,7H2,1-4H3,(H,17,18)/b14-6+.
What are the key properties of (E)-5-(2,4-dimethylphenyl)-6-methylhept-4-enoic acid?
(E)-5-(2,4-dimethylphenyl)-6-methylhept-4-enoic acid has a molecular weight of 246.35 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(2,4-dimethylphenyl)-6-methylhept-4-enoic acid is sourced from PubChem (CID 82295375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).