1-phenylmethoxycyclohexa-3,5-diene-1,3-dicarboxylic acid

C15H14O5 — CID 22679065

IUPAC1-phenylmethoxycyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESO=C(O)C1=CC=CC(OCc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C15H14O5/c16-13(17)12-7-4-8-15(9-12,14(18)19)20-10-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,16,17)(H,18,19)
InChIKeyGCVSKDPNSLZXLH-UHFFFAOYSA-N
MW274.27 g/mol
LogP2.00
Rot. Bonds5

About 1-phenylmethoxycyclohexa-3,5-diene-1,3-dicarboxylic acid

1-phenylmethoxycyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 22679065) has the molecular formula C15H14O5 and a molecular weight of 274.27 g/mol. Its IUPAC name is 1-phenylmethoxycyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-phenylmethoxycyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID22679065
Molecular FormulaC15H14O5
Molecular Weight274.27 g/mol
Exact Mass274.08
IUPAC Name1-phenylmethoxycyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESO=C(O)C1=CC=CC(OCc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C15H14O5/c16-13(17)12-7-4-8-15(9-12,14(18)19)20-10-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,16,17)(H,18,19)
InChIKeyGCVSKDPNSLZXLH-UHFFFAOYSA-N
XLogP2.00
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-phenylmethoxycyclohex-2-ene-1-carboxylic acid
CID 150519089
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(phenylmethoxymethyl)imidazolidine-2,4-dione
CID 174440117
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;phosphorosobenzene
CID 174494063
1-hydroxycyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 22182299
2-phenylmethoxy-1H-pyridine-2-carboxylic acid
CID 19960310
benzyl cyclohexa-1,3-diene-1-carboxylate
CID 53440373
5-(2-aminophenyl)-5-hydrazinylcyclohexa-1,3-diene-1-carboxylic acid
CID 121331630
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propanedioic acid
CID 174260339
5-amino-5-methylcyclohexa-1,3-diene-1-carboxylic acid
CID 19605004
heptane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 161283855
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;phenylphosphane;pyridine
CID 174555877
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylcyclohexan-1-ol
CID 174747491

Frequently Asked Questions

What is the IUPAC name of 1-phenylmethoxycyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1-phenylmethoxycyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 22679065) is 1-phenylmethoxycyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-phenylmethoxycyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1-phenylmethoxycyclohexa-3,5-diene-1,3-dicarboxylic acid is O=C(O)C1=CC=CC(OCc2ccccc2)(C(=O)O)C1.
What is the InChIKey of 1-phenylmethoxycyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is GCVSKDPNSLZXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O5/c16-13(17)12-7-4-8-15(9-12,14(18)19)20-10-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,16,17)(H,18,19).
What are the key properties of 1-phenylmethoxycyclohexa-3,5-diene-1,3-dicarboxylic acid?
1-phenylmethoxycyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 274.27 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylmethoxycyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 22679065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).