dimethyl 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate

C16H16O4 — CID 175230851

IUPACdimethyl 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=CC=C(c2ccccc2)C1
InChIInChI=1S/C16H16O4/c1-19-14(17)16(15(18)20-2)10-6-9-13(11-16)12-7-4-3-5-8-12/h3-10H,11H2,1-2H3
InChIKeyLHRFHEBLHMJMMA-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.36
Rot. Bonds3

About dimethyl 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate

dimethyl 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate (PubChem CID 175230851) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is dimethyl 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate
PubChem CID175230851
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Namedimethyl 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=CC=C(c2ccccc2)C1
InChIInChI=1S/C16H16O4/c1-19-14(17)16(15(18)20-2)10-6-9-13(11-16)12-7-4-3-5-8-12/h3-10H,11H2,1-2H3
InChIKeyLHRFHEBLHMJMMA-UHFFFAOYSA-N
XLogP2.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

bis(prop-2-enyl) 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate
CID 70131463
1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 70699977
methyl 1-(2-methyl-4,5-dihydroimidazol-1-yl)-5-phenylcyclohexa-2,4-diene-1-carboxylate
CID 174463600
5-methoxy-5-methyl-1-phenylcyclohexa-1,3-diene
CID 150430637
dimethyl 5-iodo-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate
CID 175132782
1-ethyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 70699547
1-N-(4-fluorophenyl)-1-N'-hydroxy-5-phenylcyclohexa-2,4-diene-1,1-dicarboxamide
CID 87529543
tert-butyl N-(1-formyl-5-phenylcyclohexa-2,4-dien-1-yl)carbamate
CID 175485910
5,5-difluoro-1-phenylcyclohexa-1,3-diene
CID 21252411
5-phenylcyclohexa-2,4-diene-1,1-dicarbaldehyde
CID 130276656
2-methoxycarbonyl-1H-naphthalene-2-carboxylic acid
CID 150453340
dimethyl 2,4-diphenylcyclopent-3-ene-1,1-dicarboxylate
CID 71745981

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate?
The IUPAC name of dimethyl 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate (CID 175230851) is dimethyl 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C=CC=C(c2ccccc2)C1.
What is the InChIKey of dimethyl 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate?
The InChIKey is LHRFHEBLHMJMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-19-14(17)16(15(18)20-2)10-6-9-13(11-16)12-7-4-3-5-8-12/h3-10H,11H2,1-2H3.
What are the key properties of dimethyl 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate?
dimethyl 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate has a molecular weight of 272.30 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate is sourced from PubChem (CID 175230851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).