ethyl (2R)-5-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methylpentanoate

C20H26O2 — CID 126672031

IUPACethyl (2R)-5-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methylpentanoate
SMILESCCOC(=O)[C@H](C)CCCc1ccc(C2=CCCC=C2)cc1
InChIInChI=1S/C20H26O2/c1-3-22-20(21)16(2)8-7-9-17-12-14-19(15-13-17)18-10-5-4-6-11-18/h5,10-16H,3-4,6-9H2,1-2H3/t16-/m1/s1
InChIKeyCVDKFCFTEPROFU-MRXNPFEDSA-N
MW298.43 g/mol
LogP4.94
Rot. Bonds7

About ethyl (2R)-5-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methylpentanoate

ethyl (2R)-5-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methylpentanoate (PubChem CID 126672031) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is ethyl (2R)-5-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methylpentanoate.

Molecular Properties

Compound Nameethyl (2R)-5-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methylpentanoate
PubChem CID126672031
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Nameethyl (2R)-5-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methylpentanoate
SMILESCCOC(=O)[C@H](C)CCCc1ccc(C2=CCCC=C2)cc1
InChIInChI=1S/C20H26O2/c1-3-22-20(21)16(2)8-7-9-17-12-14-19(15-13-17)18-10-5-4-6-11-18/h5,10-16H,3-4,6-9H2,1-2H3/t16-/m1/s1
InChIKeyCVDKFCFTEPROFU-MRXNPFEDSA-N
XLogP4.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclohexa-1,5-dien-1-yl-4-heptylbenzene
CID 145496563
1-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methyl-4-(4-phenylphenyl)butan-1-one
CID 143289917
ethyl 4-[4-(bromomethyl)phenyl]-2-methylbutanoate
CID 67584068
acetaldehyde;1-cyclohexa-1,5-dien-1-yl-4-methylbenzene;propane
CID 168915570
ethyl 2-amino-3-[4-(4-butylphenyl)phenyl]propanoate
CID 170885040
ethyl 2-methylhexanoate
CID 12714009
[3-[2-methyl-4-(4-methylphenyl)butanoyl]oxy-2-oxopropyl] 2-methyl-4-(4-methylphenyl)butanoate
CID 168884695
1-cyclohexa-1,5-dien-1-yl-4-(iodomethyl)benzene
CID 70308724
2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 56631136
diethyl 2-[3-(4-chlorophenyl)propyl]propanedioate
CID 54537439
4-(3-carboxypropanoylamino)-5-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methylpentanoic acid
CID 123239801
1-cyclohexa-1,5-dien-1-yl-4-[4-[1-(4-phenylphenyl)propyl]phenyl]benzene
CID 144527503

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-5-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methylpentanoate?
The IUPAC name of ethyl (2R)-5-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methylpentanoate (CID 126672031) is ethyl (2R)-5-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methylpentanoate.
What is the SMILES notation for ethyl (2R)-5-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methylpentanoate?
The canonical SMILES for ethyl (2R)-5-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methylpentanoate is CCOC(=O)[C@H](C)CCCc1ccc(C2=CCCC=C2)cc1.
What is the InChIKey of ethyl (2R)-5-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methylpentanoate?
The InChIKey is CVDKFCFTEPROFU-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H26O2/c1-3-22-20(21)16(2)8-7-9-17-12-14-19(15-13-17)18-10-5-4-6-11-18/h5,10-16H,3-4,6-9H2,1-2H3/t16-/m1/s1.
What are the key properties of ethyl (2R)-5-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methylpentanoate?
ethyl (2R)-5-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methylpentanoate has a molecular weight of 298.43 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-5-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methylpentanoate is sourced from PubChem (CID 126672031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).