6-[(Z)-4-hydroxy-3-phenylbut-2-enyl]-3,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid

C19H22O3 — CID 175355211

IUPAC6-[(Z)-4-hydroxy-3-phenylbut-2-enyl]-3,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=CC(C(=O)O)C(C)(C/C=C(\CO)c2ccccc2)C=C1
InChIInChI=1S/C19H22O3/c1-14-8-10-19(2,17(12-14)18(21)22)11-9-16(13-20)15-6-4-3-5-7-15/h3-10,12,17,20H,11,13H2,1-2H3,(H,21,22)/b16-9+
InChIKeyPEUSMRKTHKVTPO-CXUHLZMHSA-N
MW298.38 g/mol
LogP3.68
Rot. Bonds5

About 6-[(Z)-4-hydroxy-3-phenylbut-2-enyl]-3,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid

6-[(Z)-4-hydroxy-3-phenylbut-2-enyl]-3,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 175355211) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is 6-[(Z)-4-hydroxy-3-phenylbut-2-enyl]-3,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(Z)-4-hydroxy-3-phenylbut-2-enyl]-3,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID175355211
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name6-[(Z)-4-hydroxy-3-phenylbut-2-enyl]-3,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=CC(C(=O)O)C(C)(C/C=C(\CO)c2ccccc2)C=C1
InChIInChI=1S/C19H22O3/c1-14-8-10-19(2,17(12-14)18(21)22)11-9-16(13-20)15-6-4-3-5-7-15/h3-10,12,17,20H,11,13H2,1-2H3,(H,21,22)/b16-9+
InChIKeyPEUSMRKTHKVTPO-CXUHLZMHSA-N
XLogP3.68
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-4-hydroxy-3-phenylbut-2-enyl]-3,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-[(Z)-4-hydroxy-3-phenylbut-2-enyl]-3,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid (CID 175355211) is 6-[(Z)-4-hydroxy-3-phenylbut-2-enyl]-3,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-[(Z)-4-hydroxy-3-phenylbut-2-enyl]-3,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-[(Z)-4-hydroxy-3-phenylbut-2-enyl]-3,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid is CC1=CC(C(=O)O)C(C)(C/C=C(\CO)c2ccccc2)C=C1.
What is the InChIKey of 6-[(Z)-4-hydroxy-3-phenylbut-2-enyl]-3,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is PEUSMRKTHKVTPO-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H22O3/c1-14-8-10-19(2,17(12-14)18(21)22)11-9-16(13-20)15-6-4-3-5-7-15/h3-10,12,17,20H,11,13H2,1-2H3,(H,21,22)/b16-9+.
What are the key properties of 6-[(Z)-4-hydroxy-3-phenylbut-2-enyl]-3,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
6-[(Z)-4-hydroxy-3-phenylbut-2-enyl]-3,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 298.38 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-4-hydroxy-3-phenylbut-2-enyl]-3,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 175355211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).