2-[4-[(1E)-buta-1,3-dienyl]phenyl]acetic acid

C12H12O2 — CID 143366229

IUPAC2-[4-[(1E)-buta-1,3-dienyl]phenyl]acetic acid
SMILESC=C/C=C/c1ccc(CC(=O)O)cc1
InChIInChI=1S/C12H12O2/c1-2-3-4-10-5-7-11(8-6-10)9-12(13)14/h2-8H,1,9H2,(H,13,14)/b4-3+
InChIKeyGKDPPFBWIAWVOQ-ONEGZZNKSA-N
MW188.23 g/mol
LogP2.51
Rot. Bonds4

About 2-[4-[(1E)-buta-1,3-dienyl]phenyl]acetic acid

2-[4-[(1E)-buta-1,3-dienyl]phenyl]acetic acid (PubChem CID 143366229) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 2-[4-[(1E)-buta-1,3-dienyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(1E)-buta-1,3-dienyl]phenyl]acetic acid
PubChem CID143366229
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name2-[4-[(1E)-buta-1,3-dienyl]phenyl]acetic acid
SMILESC=C/C=C/c1ccc(CC(=O)O)cc1
InChIInChI=1S/C12H12O2/c1-2-3-4-10-5-7-11(8-6-10)9-12(13)14/h2-8H,1,9H2,(H,13,14)/b4-3+
InChIKeyGKDPPFBWIAWVOQ-ONEGZZNKSA-N
XLogP2.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-prop-1-enylphenyl)acetic acid
CID 70128310
2-[4-[(E)-2-[3,5-bis[(E)-2-[4-(carboxymethyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetic acid;ethane
CID 145426208
4-[(1Z)-buta-1,3-dienyl]phenol
CID 45082834
2-[4-(6-aminohex-1-enyl)phenyl]acetic acid
CID 54019065
carbonic acid;hexa-1,3,5-trienylbenzene
CID 118450762
buta-1,3-dienylbenzene;2-methylprop-2-enoic acid
CID 160671566
formaldehyde;2-phenylacetic acid
CID 70638018
buta-1,3-dienylbenzene;tetrahydrochloride
CID 173415129
benzene;buta-1,3-dienylbenzene;ethene
CID 174664809
4-[(1E)-buta-1,3-dienyl]aniline;4-ethylaniline
CID 144942639
2-[4-(1-aminoprop-2-enyl)phenyl]acetic acid
CID 55273244
2-[3-(carboxymethyl)-5-[2-(4-hydroxyphenyl)ethenyl]phenyl]acetic acid
CID 67436892

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1E)-buta-1,3-dienyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(1E)-buta-1,3-dienyl]phenyl]acetic acid (CID 143366229) is 2-[4-[(1E)-buta-1,3-dienyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(1E)-buta-1,3-dienyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(1E)-buta-1,3-dienyl]phenyl]acetic acid is C=C/C=C/c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[(1E)-buta-1,3-dienyl]phenyl]acetic acid?
The InChIKey is GKDPPFBWIAWVOQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H12O2/c1-2-3-4-10-5-7-11(8-6-10)9-12(13)14/h2-8H,1,9H2,(H,13,14)/b4-3+.
What are the key properties of 2-[4-[(1E)-buta-1,3-dienyl]phenyl]acetic acid?
2-[4-[(1E)-buta-1,3-dienyl]phenyl]acetic acid has a molecular weight of 188.23 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1E)-buta-1,3-dienyl]phenyl]acetic acid is sourced from PubChem (CID 143366229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).