ethyl 6-hydroxy-6-(5-phenylpentanoyl)cyclohexa-2,4-diene-1-carboxylate

C20H24O4 — CID 70062724

IUPACethyl 6-hydroxy-6-(5-phenylpentanoyl)cyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1C=CC=CC1(O)C(=O)CCCCc1ccccc1
InChIInChI=1S/C20H24O4/c1-2-24-19(22)17-13-8-9-15-20(17,23)18(21)14-7-6-12-16-10-4-3-5-11-16/h3-5,8-11,13,15,17,23H,2,6-7,12,14H2,1H3
InChIKeyNNOCLWMXTWUSFM-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.00
Rot. Bonds8

About ethyl 6-hydroxy-6-(5-phenylpentanoyl)cyclohexa-2,4-diene-1-carboxylate

ethyl 6-hydroxy-6-(5-phenylpentanoyl)cyclohexa-2,4-diene-1-carboxylate (PubChem CID 70062724) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is ethyl 6-hydroxy-6-(5-phenylpentanoyl)cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-hydroxy-6-(5-phenylpentanoyl)cyclohexa-2,4-diene-1-carboxylate
PubChem CID70062724
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Nameethyl 6-hydroxy-6-(5-phenylpentanoyl)cyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1C=CC=CC1(O)C(=O)CCCCc1ccccc1
InChIInChI=1S/C20H24O4/c1-2-24-19(22)17-13-8-9-15-20(17,23)18(21)14-7-6-12-16-10-4-3-5-11-16/h3-5,8-11,13,15,17,23H,2,6-7,12,14H2,1H3
InChIKeyNNOCLWMXTWUSFM-UHFFFAOYSA-N
XLogP3.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethoxycarbonyl 5-phenylpentanoate
CID 174404488
ethyl 3-(5-phenylpentanoyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 15445660
ethyl 5-(4-phenoxyphenyl)pentanoate
CID 10494313
ethyl 5-(3-phenylphenyl)pentanoate
CID 146915917
diethyl 2-(4-phenylbutyl)propanedioate
CID 10661321
ethyl 6-phenylhexyl carbonate
CID 67250774
4-phenylbutyl butanoate
CID 59678642
ethyl 2-(5-phenylpentanoyl)-2,3-dihydro-1,3-thiazole-4-carboxylate
CID 90327499
ethyl (2R,3R)-3-(2-phenylethyl)oxirane-2-carboxylate
CID 138975697
5-phenylpentyl octanoate
CID 102283660
decyl 5-phenylpentanoate
CID 91723581
ethyl (3R,5R)-3,5-dihydroxy-9-phenylnonanoate
CID 24766229

Frequently Asked Questions

What is the IUPAC name of ethyl 6-hydroxy-6-(5-phenylpentanoyl)cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of ethyl 6-hydroxy-6-(5-phenylpentanoyl)cyclohexa-2,4-diene-1-carboxylate (CID 70062724) is ethyl 6-hydroxy-6-(5-phenylpentanoyl)cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for ethyl 6-hydroxy-6-(5-phenylpentanoyl)cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for ethyl 6-hydroxy-6-(5-phenylpentanoyl)cyclohexa-2,4-diene-1-carboxylate is CCOC(=O)C1C=CC=CC1(O)C(=O)CCCCc1ccccc1.
What is the InChIKey of ethyl 6-hydroxy-6-(5-phenylpentanoyl)cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is NNOCLWMXTWUSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4/c1-2-24-19(22)17-13-8-9-15-20(17,23)18(21)14-7-6-12-16-10-4-3-5-11-16/h3-5,8-11,13,15,17,23H,2,6-7,12,14H2,1H3.
What are the key properties of ethyl 6-hydroxy-6-(5-phenylpentanoyl)cyclohexa-2,4-diene-1-carboxylate?
ethyl 6-hydroxy-6-(5-phenylpentanoyl)cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 328.41 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-hydroxy-6-(5-phenylpentanoyl)cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 70062724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).