2-[4-(4-heptylphenyl)phenyl]hexa-2,4-dienoic acid

C25H30O2 — CID 154228550

IUPAC2-[4-(4-heptylphenyl)phenyl]hexa-2,4-dienoic acid
SMILESCC=CC=C(C(=O)O)c1ccc(-c2ccc(CCCCCCC)cc2)cc1
InChIInChI=1S/C25H30O2/c1-3-5-7-8-9-10-20-12-14-21(15-13-20)22-16-18-23(19-17-22)24(25(26)27)11-6-4-2/h4,6,11-19H,3,5,7-10H2,1-2H3,(H,26,27)
InChIKeyWYDOXOXDKBJNGQ-UHFFFAOYSA-N
MW362.51 g/mol
LogP6.91
Rot. Bonds10

About 2-[4-(4-heptylphenyl)phenyl]hexa-2,4-dienoic acid

2-[4-(4-heptylphenyl)phenyl]hexa-2,4-dienoic acid (PubChem CID 154228550) has the molecular formula C25H30O2 and a molecular weight of 362.51 g/mol. Its IUPAC name is 2-[4-(4-heptylphenyl)phenyl]hexa-2,4-dienoic acid.

Molecular Properties

Compound Name2-[4-(4-heptylphenyl)phenyl]hexa-2,4-dienoic acid
PubChem CID154228550
Molecular FormulaC25H30O2
Molecular Weight362.51 g/mol
Exact Mass362.22
IUPAC Name2-[4-(4-heptylphenyl)phenyl]hexa-2,4-dienoic acid
SMILESCC=CC=C(C(=O)O)c1ccc(-c2ccc(CCCCCCC)cc2)cc1
InChIInChI=1S/C25H30O2/c1-3-5-7-8-9-10-20-12-14-21(15-13-20)22-16-18-23(19-17-22)24(25(26)27)11-6-4-2/h4,6,11-19H,3,5,7-10H2,1-2H3,(H,26,27)
InChIKeyWYDOXOXDKBJNGQ-UHFFFAOYSA-N
XLogP6.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-2-[4-(5-pentylthiophen-2-yl)phenyl]hexa-2,4-dienoic acid
CID 172728013
4-(4-dodecylphenyl)benzoic acid
CID 3092136
1-[4-(4-heptylphenyl)phenyl]propane-1,2-dione
CID 20673138
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
3-[4-(4-heptylphenyl)phenyl]propanoic acid
CID 21182264
2,2,2-trideuterio-1-[4-(4-heptylphenyl)phenyl]ethanone
CID 11369973
2-iodo-1-[4-(4-octylphenyl)phenyl]ethanone
CID 21028908
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
1-[(E)-1,2-difluoro-2-(4-heptylphenyl)ethenyl]-4-(4-nonylphenyl)benzene
CID 101164574
4-(4-butylphenyl)benzoic acid;ethane
CID 144633228
4-octylbenzamide;hydrochloride
CID 131740255
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-heptylphenyl)phenyl]hexa-2,4-dienoic acid?
The IUPAC name of 2-[4-(4-heptylphenyl)phenyl]hexa-2,4-dienoic acid (CID 154228550) is 2-[4-(4-heptylphenyl)phenyl]hexa-2,4-dienoic acid.
What is the SMILES notation for 2-[4-(4-heptylphenyl)phenyl]hexa-2,4-dienoic acid?
The canonical SMILES for 2-[4-(4-heptylphenyl)phenyl]hexa-2,4-dienoic acid is CC=CC=C(C(=O)O)c1ccc(-c2ccc(CCCCCCC)cc2)cc1.
What is the InChIKey of 2-[4-(4-heptylphenyl)phenyl]hexa-2,4-dienoic acid?
The InChIKey is WYDOXOXDKBJNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O2/c1-3-5-7-8-9-10-20-12-14-21(15-13-20)22-16-18-23(19-17-22)24(25(26)27)11-6-4-2/h4,6,11-19H,3,5,7-10H2,1-2H3,(H,26,27).
What are the key properties of 2-[4-(4-heptylphenyl)phenyl]hexa-2,4-dienoic acid?
2-[4-(4-heptylphenyl)phenyl]hexa-2,4-dienoic acid has a molecular weight of 362.51 g/mol, XLogP of 6.91, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-heptylphenyl)phenyl]hexa-2,4-dienoic acid is sourced from PubChem (CID 154228550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).