6-methoxy-6-phenylmethoxycyclohexa-2,4-diene-1-carboxylic acid

C15H16O4 — CID 156504201

IUPAC6-methoxy-6-phenylmethoxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC1(OCc2ccccc2)C=CC=CC1C(=O)O
InChIInChI=1S/C15H16O4/c1-18-15(10-6-5-9-13(15)14(16)17)19-11-12-7-3-2-4-8-12/h2-10,13H,11H2,1H3,(H,16,17)
InChIKeyPASDEJRNKPBKDA-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.37
Rot. Bonds5

About 6-methoxy-6-phenylmethoxycyclohexa-2,4-diene-1-carboxylic acid

6-methoxy-6-phenylmethoxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 156504201) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 6-methoxy-6-phenylmethoxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-methoxy-6-phenylmethoxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID156504201
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name6-methoxy-6-phenylmethoxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC1(OCc2ccccc2)C=CC=CC1C(=O)O
InChIInChI=1S/C15H16O4/c1-18-15(10-6-5-9-13(15)14(16)17)19-11-12-7-3-2-4-8-12/h2-10,13H,11H2,1H3,(H,16,17)
InChIKeyPASDEJRNKPBKDA-UHFFFAOYSA-N
XLogP2.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(6-hydroxy-6-phenylmethoxycyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 22395583
6-benzoyl-1-methoxycyclohexa-2,4-diene-1-carboxylic acid
CID 159234773
2-phenylmethoxy-1H-pyridine-2-carboxylic acid
CID 19960310
methyl (1S,6R)-1-(phenylmethoxymethyl)-6-trimethylsilyloxycyclohexa-2,4-diene-1-carboxylate
CID 90208872
N-methoxy-N-methyl-1-phenylmethoxycyclopropane-1-carboxamide
CID 164919372
benzyl 2-[(1R,3S)-3-hydroxy-2,2-dimethylcyclopropyl]acetate
CID 11172363
2-phenylethyl 2-(6,6-dimethylcyclohexa-2,4-dien-1-yl)acetate
CID 150394409
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
acetic acid;phenylmethoxymethylbenzene
CID 175214238
(1S,2R,3S,4R)-3-phenylmethoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11288818
(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-nitro-6-phenylmethoxyoxane-2-carboxylic acid
CID 175383573
methyl hydrogen carbonate;2-phenylacetaldehyde
CID 175092622

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-6-phenylmethoxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-methoxy-6-phenylmethoxycyclohexa-2,4-diene-1-carboxylic acid (CID 156504201) is 6-methoxy-6-phenylmethoxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-methoxy-6-phenylmethoxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-methoxy-6-phenylmethoxycyclohexa-2,4-diene-1-carboxylic acid is COC1(OCc2ccccc2)C=CC=CC1C(=O)O.
What is the InChIKey of 6-methoxy-6-phenylmethoxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is PASDEJRNKPBKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-18-15(10-6-5-9-13(15)14(16)17)19-11-12-7-3-2-4-8-12/h2-10,13H,11H2,1H3,(H,16,17).
What are the key properties of 6-methoxy-6-phenylmethoxycyclohexa-2,4-diene-1-carboxylic acid?
6-methoxy-6-phenylmethoxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 260.29 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-6-phenylmethoxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 156504201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).