1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid

C14H14O2 — CID 70699977

IUPAC1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1(C(=O)O)C=CC=C(c2ccccc2)C1
InChIInChI=1S/C14H14O2/c1-14(13(15)16)9-5-8-12(10-14)11-6-3-2-4-7-11/h2-9H,10H2,1H3,(H,15,16)
InChIKeyRXRMXMJBXWDLPC-UHFFFAOYSA-N
MW214.26 g/mol
LogP3.12
Rot. Bonds2

About 1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid

1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 70699977) has the molecular formula C14H14O2 and a molecular weight of 214.26 g/mol. Its IUPAC name is 1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID70699977
Molecular FormulaC14H14O2
Molecular Weight214.26 g/mol
Exact Mass214.10
IUPAC Name1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1(C(=O)O)C=CC=C(c2ccccc2)C1
InChIInChI=1S/C14H14O2/c1-14(13(15)16)9-5-8-12(10-14)11-6-3-2-4-7-11/h2-9H,10H2,1H3,(H,15,16)
InChIKeyRXRMXMJBXWDLPC-UHFFFAOYSA-N
XLogP3.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid (CID 70699977) is 1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid is CC1(C(=O)O)C=CC=C(c2ccccc2)C1.
What is the InChIKey of 1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is RXRMXMJBXWDLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2/c1-14(13(15)16)9-5-8-12(10-14)11-6-3-2-4-7-11/h2-9H,10H2,1H3,(H,15,16).
What are the key properties of 1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid?
1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 214.26 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 70699977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).