(E)-5-(2,5-dimethylphenyl)hex-4-enoic acid

C14H18O2 — CID 82079316

IUPAC(E)-5-(2,5-dimethylphenyl)hex-4-enoic acid
SMILESC/C(=C\CCC(=O)O)c1cc(C)ccc1C
InChIInChI=1S/C14H18O2/c1-10-7-8-12(3)13(9-10)11(2)5-4-6-14(15)16/h5,7-9H,4,6H2,1-3H3,(H,15,16)/b11-5+
InChIKeyNFDJAVQOAFCHOR-VZUCSPMQSA-N
MW218.30 g/mol
LogP3.57
Rot. Bonds4

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

(E)-5-(2,5-dimethylphenyl)hex-4-enoic acid (PubChem CID 82079316) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (E)-5-(2,5-dimethylphenyl)hex-4-enoic acid.

Molecular Properties

Compound Name(E)-5-(2,5-dimethylphenyl)hex-4-enoic acid
PubChem CID82079316
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(E)-5-(2,5-dimethylphenyl)hex-4-enoic acid
SMILESC/C(=C\CCC(=O)O)c1cc(C)ccc1C
InChIInChI=1S/C14H18O2/c1-10-7-8-12(3)13(9-10)11(2)5-4-6-14(15)16/h5,7-9H,4,6H2,1-3H3,(H,15,16)/b11-5+
InChIKeyNFDJAVQOAFCHOR-VZUCSPMQSA-N
XLogP3.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (E)-5-(2,5-dimethylphenyl)hex-4-enoic acid?
The IUPAC name of (E)-5-(2,5-dimethylphenyl)hex-4-enoic acid (CID 82079316) is (E)-5-(2,5-dimethylphenyl)hex-4-enoic acid.
What is the SMILES notation for (E)-5-(2,5-dimethylphenyl)hex-4-enoic acid?
The canonical SMILES for (E)-5-(2,5-dimethylphenyl)hex-4-enoic acid is C/C(=C\CCC(=O)O)c1cc(C)ccc1C.
What is the InChIKey of (E)-5-(2,5-dimethylphenyl)hex-4-enoic acid?
The InChIKey is NFDJAVQOAFCHOR-VZUCSPMQSA-N. The full InChI is InChI=1S/C14H18O2/c1-10-7-8-12(3)13(9-10)11(2)5-4-6-14(15)16/h5,7-9H,4,6H2,1-3H3,(H,15,16)/b11-5+.
What are the key properties of (E)-5-(2,5-dimethylphenyl)hex-4-enoic acid?
(E)-5-(2,5-dimethylphenyl)hex-4-enoic acid has a molecular weight of 218.30 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(2,5-dimethylphenyl)hex-4-enoic acid is sourced from PubChem (CID 82079316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).