(E)-6-[2-[(E)-but-1-enyl]-5-methylphenyl]hex-5-enoic acid

C17H22O2 — CID 23760101

IUPAC(E)-6-[2-[(E)-but-1-enyl]-5-methylphenyl]hex-5-enoic acid
SMILESCC/C=C/c1ccc(C)cc1/C=C/CCCC(=O)O
InChIInChI=1S/C17H22O2/c1-3-4-8-15-12-11-14(2)13-16(15)9-6-5-7-10-17(18)19/h4,6,8-9,11-13H,3,5,7,10H2,1-2H3,(H,18,19)/b8-4+,9-6+
InChIKeyACUDCFOGMITPQG-HNJDCKIISA-N
MW258.36 g/mol
LogP4.69
Rot. Bonds7

About (E)-6-[2-[(E)-but-1-enyl]-5-methylphenyl]hex-5-enoic acid

(E)-6-[2-[(E)-but-1-enyl]-5-methylphenyl]hex-5-enoic acid (PubChem CID 23760101) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is (E)-6-[2-[(E)-but-1-enyl]-5-methylphenyl]hex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-[2-[(E)-but-1-enyl]-5-methylphenyl]hex-5-enoic acid
PubChem CID23760101
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name(E)-6-[2-[(E)-but-1-enyl]-5-methylphenyl]hex-5-enoic acid
SMILESCC/C=C/c1ccc(C)cc1/C=C/CCCC(=O)O
InChIInChI=1S/C17H22O2/c1-3-4-8-15-12-11-14(2)13-16(15)9-6-5-7-10-17(18)19/h4,6,8-9,11-13H,3,5,7,10H2,1-2H3,(H,18,19)/b8-4+,9-6+
InChIKeyACUDCFOGMITPQG-HNJDCKIISA-N
XLogP4.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.69
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-[2-[(E,3R)-3-hydroxybut-1-enyl]-4-methylphenyl]hex-5-enoic acid
CID 162902168
(E)-5-(2,5-dimethylphenyl)pent-4-enoic acid
CID 82076937
5-(2,5-dimethylphenyl)pent-4-enoic acid
CID 171372505
methyl (E)-3-[2-[(E)-hex-1-enyl]-4-methylphenyl]prop-2-enoate
CID 135041775
(5Z,8Z,11Z)-tetradeca-5,8,11-trienoic acid
CID 118863896
(E)-6-(5-tert-butyl-2-methylphenyl)hex-5-enoic acid
CID 95466871
(Z)-7-(2-methylphenyl)hept-6-enoic acid
CID 175666421
15-(3-methylphenyl)pentadec-5-enoic acid
CID 54509091
2-aminoacetic acid;(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid
CID 42605524
6-[2-[1-[(2-acetamido-2-carboxyethyl)disulfanyl]butyl]-4-methylphenyl]hex-5-enoic acid
CID 162815781
(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoic acid
CID 14753668
henicosa-15,18-dienoic acid
CID 169277369

Frequently Asked Questions

What is the IUPAC name of (E)-6-[2-[(E)-but-1-enyl]-5-methylphenyl]hex-5-enoic acid?
The IUPAC name of (E)-6-[2-[(E)-but-1-enyl]-5-methylphenyl]hex-5-enoic acid (CID 23760101) is (E)-6-[2-[(E)-but-1-enyl]-5-methylphenyl]hex-5-enoic acid.
What is the SMILES notation for (E)-6-[2-[(E)-but-1-enyl]-5-methylphenyl]hex-5-enoic acid?
The canonical SMILES for (E)-6-[2-[(E)-but-1-enyl]-5-methylphenyl]hex-5-enoic acid is CC/C=C/c1ccc(C)cc1/C=C/CCCC(=O)O.
What is the InChIKey of (E)-6-[2-[(E)-but-1-enyl]-5-methylphenyl]hex-5-enoic acid?
The InChIKey is ACUDCFOGMITPQG-HNJDCKIISA-N. The full InChI is InChI=1S/C17H22O2/c1-3-4-8-15-12-11-14(2)13-16(15)9-6-5-7-10-17(18)19/h4,6,8-9,11-13H,3,5,7,10H2,1-2H3,(H,18,19)/b8-4+,9-6+.
What are the key properties of (E)-6-[2-[(E)-but-1-enyl]-5-methylphenyl]hex-5-enoic acid?
(E)-6-[2-[(E)-but-1-enyl]-5-methylphenyl]hex-5-enoic acid has a molecular weight of 258.36 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[2-[(E)-but-1-enyl]-5-methylphenyl]hex-5-enoic acid is sourced from PubChem (CID 23760101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).