(E)-6-(2,4,5-trimethylphenyl)hept-5-enoic acid

C16H22O2 — CID 82295400

IUPAC(E)-6-(2,4,5-trimethylphenyl)hept-5-enoic acid
SMILESC/C(=C\CCCC(=O)O)c1cc(C)c(C)cc1C
InChIInChI=1S/C16H22O2/c1-11(7-5-6-8-16(17)18)15-10-13(3)12(2)9-14(15)4/h7,9-10H,5-6,8H2,1-4H3,(H,17,18)/b11-7+
InChIKeyIHKBKXNUFXRZBT-YRNVUSSQSA-N
MW246.35 g/mol
LogP4.27
Rot. Bonds5

About (E)-6-(2,4,5-trimethylphenyl)hept-5-enoic acid

(E)-6-(2,4,5-trimethylphenyl)hept-5-enoic acid (PubChem CID 82295400) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (E)-6-(2,4,5-trimethylphenyl)hept-5-enoic acid.

Molecular Properties

Compound Name(E)-6-(2,4,5-trimethylphenyl)hept-5-enoic acid
PubChem CID82295400
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(E)-6-(2,4,5-trimethylphenyl)hept-5-enoic acid
SMILESC/C(=C\CCCC(=O)O)c1cc(C)c(C)cc1C
InChIInChI=1S/C16H22O2/c1-11(7-5-6-8-16(17)18)15-10-13(3)12(2)9-14(15)4/h7,9-10H,5-6,8H2,1-4H3,(H,17,18)/b11-7+
InChIKeyIHKBKXNUFXRZBT-YRNVUSSQSA-N
XLogP4.27
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 ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-(2,4,5-trimethylphenyl)hept-5-enoic acid?
The IUPAC name of (E)-6-(2,4,5-trimethylphenyl)hept-5-enoic acid (CID 82295400) is (E)-6-(2,4,5-trimethylphenyl)hept-5-enoic acid.
What is the SMILES notation for (E)-6-(2,4,5-trimethylphenyl)hept-5-enoic acid?
The canonical SMILES for (E)-6-(2,4,5-trimethylphenyl)hept-5-enoic acid is C/C(=C\CCCC(=O)O)c1cc(C)c(C)cc1C.
What is the InChIKey of (E)-6-(2,4,5-trimethylphenyl)hept-5-enoic acid?
The InChIKey is IHKBKXNUFXRZBT-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H22O2/c1-11(7-5-6-8-16(17)18)15-10-13(3)12(2)9-14(15)4/h7,9-10H,5-6,8H2,1-4H3,(H,17,18)/b11-7+.
What are the key properties of (E)-6-(2,4,5-trimethylphenyl)hept-5-enoic acid?
(E)-6-(2,4,5-trimethylphenyl)hept-5-enoic acid has a molecular weight of 246.35 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(2,4,5-trimethylphenyl)hept-5-enoic acid is sourced from PubChem (CID 82295400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).