2-(6-ethenyl-6-hydroxycyclohexa-2,4-dien-1-yl)acetic acid

C10H12O3 — CID 70574562

IUPAC2-(6-ethenyl-6-hydroxycyclohexa-2,4-dien-1-yl)acetic acid
SMILESC=CC1(O)C=CC=CC1CC(=O)O
InChIInChI=1S/C10H12O3/c1-2-10(13)6-4-3-5-8(10)7-9(11)12/h2-6,8,13H,1,7H2,(H,11,12)
InChIKeyPAYFBDRJANXTGK-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.12
Rot. Bonds3

About 2-(6-ethenyl-6-hydroxycyclohexa-2,4-dien-1-yl)acetic acid

2-(6-ethenyl-6-hydroxycyclohexa-2,4-dien-1-yl)acetic acid (PubChem CID 70574562) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 2-(6-ethenyl-6-hydroxycyclohexa-2,4-dien-1-yl)acetic acid.

Molecular Properties

Compound Name2-(6-ethenyl-6-hydroxycyclohexa-2,4-dien-1-yl)acetic acid
PubChem CID70574562
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name2-(6-ethenyl-6-hydroxycyclohexa-2,4-dien-1-yl)acetic acid
SMILESC=CC1(O)C=CC=CC1CC(=O)O
InChIInChI=1S/C10H12O3/c1-2-10(13)6-4-3-5-8(10)7-9(11)12/h2-6,8,13H,1,7H2,(H,11,12)
InChIKeyPAYFBDRJANXTGK-UHFFFAOYSA-N
XLogP1.12
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-6-ethylcyclohexa-2,4-dien-1-ol
CID 174381773
(E)-3-(6-bromo-6-ethoxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid
CID 67321133
[6-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]methanol;bis(2-methylprop-2-enoic acid)
CID 175550836
2-(6,6-dimethoxycyclohexa-2,4-dien-1-yl)-1-phenylethanone
CID 22253865
1-methyl-6-prop-2-enylcyclohexa-2,4-dien-1-amine
CID 134378481
1-(hydroxymethyl)-6-methylcyclohexa-2,4-diene-1-carbaldehyde
CID 123247195
1-(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one
CID 157098442
2-[1-[1-ethyl-6-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]-3-methylbutylidene]propanedioic acid
CID 90311394
5-bromo-6-ethenyl-5-ethoxycyclohexa-1,3-diene
CID 151850777
6-butyl-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde
CID 87076835
2-[1-(6-ethyl-1-pentylcyclohexa-2,4-dien-1-yl)propylidene]propanedioic acid
CID 90311156
(1-methyl-6-propylcyclohexa-2,4-dien-1-yl)methanol
CID 175761556

Frequently Asked Questions

What is the IUPAC name of 2-(6-ethenyl-6-hydroxycyclohexa-2,4-dien-1-yl)acetic acid?
The IUPAC name of 2-(6-ethenyl-6-hydroxycyclohexa-2,4-dien-1-yl)acetic acid (CID 70574562) is 2-(6-ethenyl-6-hydroxycyclohexa-2,4-dien-1-yl)acetic acid.
What is the SMILES notation for 2-(6-ethenyl-6-hydroxycyclohexa-2,4-dien-1-yl)acetic acid?
The canonical SMILES for 2-(6-ethenyl-6-hydroxycyclohexa-2,4-dien-1-yl)acetic acid is C=CC1(O)C=CC=CC1CC(=O)O.
What is the InChIKey of 2-(6-ethenyl-6-hydroxycyclohexa-2,4-dien-1-yl)acetic acid?
The InChIKey is PAYFBDRJANXTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-2-10(13)6-4-3-5-8(10)7-9(11)12/h2-6,8,13H,1,7H2,(H,11,12).
What are the key properties of 2-(6-ethenyl-6-hydroxycyclohexa-2,4-dien-1-yl)acetic acid?
2-(6-ethenyl-6-hydroxycyclohexa-2,4-dien-1-yl)acetic acid has a molecular weight of 180.20 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethenyl-6-hydroxycyclohexa-2,4-dien-1-yl)acetic acid is sourced from PubChem (CID 70574562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).