3-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid

C9H10O3 — CID 70240878

IUPAC3-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid
SMILESO=C(O)C=CC1(O)C=CC=CC1
InChIInChI=1S/C9H10O3/c10-8(11)4-7-9(12)5-2-1-3-6-9/h1-5,7,12H,6H2,(H,10,11)
InChIKeyZTICFRJZFYNHAN-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.87
Rot. Bonds2

About 3-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid

3-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid (PubChem CID 70240878) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 3-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid
PubChem CID70240878
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name3-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid
SMILESO=C(O)C=CC1(O)C=CC=CC1
InChIInChI=1S/C9H10O3/c10-8(11)4-7-9(12)5-2-1-3-6-9/h1-5,7,12H,6H2,(H,10,11)
InChIKeyZTICFRJZFYNHAN-UHFFFAOYSA-N
XLogP0.87
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid?
The IUPAC name of 3-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid (CID 70240878) is 3-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid?
The canonical SMILES for 3-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid is O=C(O)C=CC1(O)C=CC=CC1.
What is the InChIKey of 3-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid?
The InChIKey is ZTICFRJZFYNHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c10-8(11)4-7-9(12)5-2-1-3-6-9/h1-5,7,12H,6H2,(H,10,11).
What are the key properties of 3-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid?
3-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid has a molecular weight of 166.18 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid is sourced from PubChem (CID 70240878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).