(E)-6-(4-tert-butylphenyl)hex-5-enoic acid

C16H22O2 — CID 95457618

IUPAC(E)-6-(4-tert-butylphenyl)hex-5-enoic acid
SMILESCC(C)(C)c1ccc(/C=C/CCCC(=O)O)cc1
InChIInChI=1S/C16H22O2/c1-16(2,3)14-11-9-13(10-12-14)7-5-4-6-8-15(17)18/h5,7,9-12H,4,6,8H2,1-3H3,(H,17,18)/b7-5+
InChIKeyMNKBKWCAFFTEHM-FNORWQNLSA-N
MW246.35 g/mol
LogP4.25
Rot. Bonds5

About (E)-6-(4-tert-butylphenyl)hex-5-enoic acid

(E)-6-(4-tert-butylphenyl)hex-5-enoic acid (PubChem CID 95457618) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (E)-6-(4-tert-butylphenyl)hex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-(4-tert-butylphenyl)hex-5-enoic acid
PubChem CID95457618
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(E)-6-(4-tert-butylphenyl)hex-5-enoic acid
SMILESCC(C)(C)c1ccc(/C=C/CCCC(=O)O)cc1
InChIInChI=1S/C16H22O2/c1-16(2,3)14-11-9-13(10-12-14)7-5-4-6-8-15(17)18/h5,7,9-12H,4,6,8H2,1-3H3,(H,17,18)/b7-5+
InChIKeyMNKBKWCAFFTEHM-FNORWQNLSA-N
XLogP4.25
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 ≤ 54.25
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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Related Compounds

(E)-6-(4-bromophenyl)hex-5-enoic acid
CID 14939379
(E)-6-(5-tert-butyl-2-methylphenyl)hex-5-enoic acid
CID 95466871
6-(4-cyanophenyl)hex-5-enoic acid
CID 54023642
(Z)-27-(4-hydroxyphenyl)heptacos-26-enoic acid
CID 177424938
7-(4-fluorophenyl)hept-6-enoic acid
CID 54475519
4-(4-tert-butylphenyl)but-3-enamide
CID 170798132
6-[4-(3-hydroxyoct-1-enyl)phenyl]hex-5-enoic acid
CID 74011646
7-phenylhept-6-en-2-one
CID 582607
(E)-8-(4-cyanophenyl)oct-7-enoic acid
CID 70068307
3-(4-tert-butylphenyl)propanoic acid;3-(4-tert-butylphenyl)prop-2-enoic acid
CID 159639456
5-(4-hydroxyphenyl)pent-4-enoic acid
CID 67881983
4-[[4-[(E)-dec-1-enyl]benzoyl]amino]butanoic acid
CID 70541790

Frequently Asked Questions

What is the IUPAC name of (E)-6-(4-tert-butylphenyl)hex-5-enoic acid?
The IUPAC name of (E)-6-(4-tert-butylphenyl)hex-5-enoic acid (CID 95457618) is (E)-6-(4-tert-butylphenyl)hex-5-enoic acid.
What is the SMILES notation for (E)-6-(4-tert-butylphenyl)hex-5-enoic acid?
The canonical SMILES for (E)-6-(4-tert-butylphenyl)hex-5-enoic acid is CC(C)(C)c1ccc(/C=C/CCCC(=O)O)cc1.
What is the InChIKey of (E)-6-(4-tert-butylphenyl)hex-5-enoic acid?
The InChIKey is MNKBKWCAFFTEHM-FNORWQNLSA-N. The full InChI is InChI=1S/C16H22O2/c1-16(2,3)14-11-9-13(10-12-14)7-5-4-6-8-15(17)18/h5,7,9-12H,4,6,8H2,1-3H3,(H,17,18)/b7-5+.
What are the key properties of (E)-6-(4-tert-butylphenyl)hex-5-enoic acid?
(E)-6-(4-tert-butylphenyl)hex-5-enoic acid has a molecular weight of 246.35 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(4-tert-butylphenyl)hex-5-enoic acid is sourced from PubChem (CID 95457618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).