1-methoxy-2-phenylcyclohexa-2,4-diene-1-carboxylic acid

C14H14O3 — CID 70161917

IUPAC1-methoxy-2-phenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC1(C(=O)O)CC=CC=C1c1ccccc1
InChIInChI=1S/C14H14O3/c1-17-14(13(15)16)10-6-5-9-12(14)11-7-3-2-4-8-11/h2-9H,10H2,1H3,(H,15,16)
InChIKeyNTRMFKODLWRKEL-UHFFFAOYSA-N
MW230.26 g/mol
LogP2.50
Rot. Bonds3

About 1-methoxy-2-phenylcyclohexa-2,4-diene-1-carboxylic acid

1-methoxy-2-phenylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 70161917) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is 1-methoxy-2-phenylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-methoxy-2-phenylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID70161917
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name1-methoxy-2-phenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC1(C(=O)O)CC=CC=C1c1ccccc1
InChIInChI=1S/C14H14O3/c1-17-14(13(15)16)10-6-5-9-12(14)11-7-3-2-4-8-11/h2-9H,10H2,1H3,(H,15,16)
InChIKeyNTRMFKODLWRKEL-UHFFFAOYSA-N
XLogP2.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-methoxy-2-phenylcyclohexa-2,4-diene-1-carboxylic acid (CID 70161917) is 1-methoxy-2-phenylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-methoxy-2-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-methoxy-2-phenylcyclohexa-2,4-diene-1-carboxylic acid is COC1(C(=O)O)CC=CC=C1c1ccccc1.
What is the InChIKey of 1-methoxy-2-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is NTRMFKODLWRKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c1-17-14(13(15)16)10-6-5-9-12(14)11-7-3-2-4-8-11/h2-9H,10H2,1H3,(H,15,16).
What are the key properties of 1-methoxy-2-phenylcyclohexa-2,4-diene-1-carboxylic acid?
1-methoxy-2-phenylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 230.26 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-phenylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 70161917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).